NP-MRD: Showing NP-Card for cis-Fenpropimorph (NP0002822)

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Record Information

Version

2.0

Created at

2020-11-23 19:41:18 UTC

Updated at

2021-08-12 19:52:14 UTC

NP-MRD ID

NP0002822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cis-Fenpropimorph

Provided By

BMRB

Description

Fenpropimorph belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. cis-Fenpropimorph was first documented in 1999 (PMID: 10373490). Based on a literature review very few articles have been published on Fenpropimorph.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

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M  END

NP0002822
     RDKit          3D

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M  END


     RDKit          2D

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   -5.9121   -2.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -3.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0932   -0.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9913   -2.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -2.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 13  4  1  0
 22 15  1  0
  1 23  1  6
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  1
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  1
 14 43  1  0
 16 44  1  6
 16 45  1  0
 17 46  1  6
 18 47  1  1
 18 48  1  0
 18 49  1  0
 20 50  1  6
 21 51  1  6
 21 52  1  0
 21 53  1  0
 22 54  1  1
 22 55  1  0
M  END
> <DATABASE_ID>
NP0002822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1

> <INCHI_KEY>
RYAUSSKQMZRMAI-YESZJQIVSA-N

> <FORMULA>
C20H33NO

> <MOLECULAR_WEIGHT>
303.49

> <EXACT_MASS>
303.256214687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14551725600478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S)-4-[(2S)-2-[(4-tert-butylphenyl)methyl]propyl]-2,6-dimethylmorpholine

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.172551147666666

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.492169975590736

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
95.0063

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
power task

> <JCHEM_VEBER_RULE>
1

$$$$

NP0002822
     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.1332    1.5277   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    0.2992   -0.9666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2094    0.1677    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.0008    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.1225    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.9600    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -0.3186    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -0.4204   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -0.1145   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    0.6222    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -1.7752    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -1.4364    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.2689    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.6212   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.3377   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.5628    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -0.5823    1.6544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9075   -2.0371    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.0839    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    0.8724   -0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1586    1.6513   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -0.1053   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.4312   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    1.2741   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.6640   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.5691   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    1.0396    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -0.7399    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    2.1291    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.8557    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.0707   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    0.3035   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204    0.6417   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    0.3154    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    0.7226    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    1.6086    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   -2.5771   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -1.7341    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336   -1.9706    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -2.4463   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -2.1611    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    1.6256   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.8978   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    0.2174    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -1.5389    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -0.1949    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -2.6506    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -2.4121    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -2.2210    2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    1.5548    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3901    1.2417   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400    2.6853   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649    1.8033   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -1.0295   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    0.3363   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 13  4  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  1
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  1
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
M  END

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0    8668.5288665.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.1948666.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.8628665.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.1948667.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.8548668.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.5308665.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.1988670.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8675.1888667.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8674.6238669.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8673.0848669.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.1968668.603   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8661.8628667.833   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8661.8628666.292   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.1968665.522   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8664.5308666.292   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8664.5308667.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8672.5258667.833   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8671.1918668.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.8578667.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.8578666.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8671.1918665.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8672.5258666.293   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   15                                                       
CONECT    4    2                                                            
CONECT    5    8    9   10   17                                             
CONECT    6   13                                                            
CONECT    7   11                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11   16   12    7                                                  
CONECT   12   11   13                                                       
CONECT   13   14   12    6                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16    3                                                  
CONECT   16   11   15                                                       
CONECT   17   18   22    5                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21    1                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    NP0002822
HETATM    1  C1  UNL     1      -0.133   1.528  -1.667  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.803   0.299  -0.967  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.209   0.168   0.395  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.291  -0.001   0.269  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.077   1.123   0.272  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.433   0.960   0.154  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.965  -0.319   0.039  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.439  -0.420  -0.081  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.827  -0.114  -1.513  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.031   0.622   0.854  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.925  -1.775   0.361  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.161  -1.436   0.038  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.795  -1.269   0.156  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.242   0.621  -0.947  1.00  0.00           C  
HETATM   15  N1  UNL     1      -3.112  -0.338  -0.380  1.00  0.00           N  
HETATM   16  C15 UNL     1      -3.138  -0.563   0.991  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.492  -0.582   1.654  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.908  -2.037   1.807  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.500   0.084   1.045  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.091   0.872  -0.001  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.159   1.651  -0.683  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.428  -0.105  -0.982  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.270   2.431  -1.046  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.895   1.274  -1.923  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.723   1.664  -2.591  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.537  -0.569  -1.589  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.367   1.040   1.048  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.571  -0.740   0.930  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.643   2.129   0.363  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.066   1.856   0.156  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.176  -1.071  -1.989  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.982   0.303  -2.080  1.00  0.00           H  
HETATM   33  H11 UNL     1       6.620   0.642  -1.491  1.00  0.00           H  
HETATM   34  H12 UNL     1       7.069   0.315   1.141  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.460   0.723   1.786  1.00  0.00           H  
HETATM   36  H14 UNL     1       6.081   1.609   0.370  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.648  -2.577  -0.350  1.00  0.00           H  
HETATM   38  H16 UNL     1       7.044  -1.734   0.387  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.534  -1.971   1.362  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.585  -2.446  -0.052  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.184  -2.161   0.155  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.426   1.626  -0.415  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.566   0.898  -2.004  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.566   0.217   1.525  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.638  -1.539   1.203  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.429  -0.195   2.710  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.963  -2.651   1.884  1.00  0.00           H  
HETATM   48  H26 UNL     1      -5.440  -2.412   0.932  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.431  -2.221   2.769  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.286   1.555   0.397  1.00  0.00           H  
HETATM   51  H29 UNL     1      -6.390   1.242  -1.684  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.740   2.685  -0.885  1.00  0.00           H  
HETATM   53  H31 UNL     1      -7.065   1.803  -0.061  1.00  0.00           H  
HETATM   54  H32 UNL     1      -5.019  -1.030  -0.978  1.00  0.00           H  
HETATM   55  H33 UNL     1      -4.289   0.336  -1.972  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   14   26
CONECT    3    4   27   28
CONECT    4    5    5   13
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8   12
CONECT    8    9   10   11
CONECT    9   31   32   33
CONECT   10   34   35   36
CONECT   11   37   38   39
CONECT   12   13   13   40
CONECT   13   41
CONECT   14   15   42   43
CONECT   15   16   22
CONECT   16   17   44   45
CONECT   17   18   19   46
CONECT   18   47   48   49
CONECT   19   20
CONECT   20   21   22   50
CONECT   21   51   52   53
CONECT   22   54   55
END

NP0002822
     RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
   -0.1332    1.5277   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    0.2992   -0.9666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2094    0.1677    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.0008    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.1225    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.9600    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -0.3186    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -0.4204   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -0.1145   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    0.6222    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -1.7752    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -1.4364    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.2689    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.6212   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.3377   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.5628    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -0.5823    1.6544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9075   -2.0371    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.0839    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    0.8724   -0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1586    1.6513   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -0.1053   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.4312   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    1.2741   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.6640   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.5691   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    1.0396    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -0.7399    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    2.1291    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.8557    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.0707   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    0.3035   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204    0.6417   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    0.3154    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    0.7226    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    1.6086    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   -2.5771   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -1.7341    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336   -1.9706    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -2.4463   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -2.1611    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    1.6256   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.8978   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    0.2174    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -1.5389    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -0.1949    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -2.6506    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -2.4121    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -2.2210    2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    1.5548    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3901    1.2417   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400    2.6853   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649    1.8033   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -1.0295   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    0.3363   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 13  4  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  1
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  1
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
(S)-(-)-Fenpropimorph	ChEBI
(S)-cis-Fenpropimorph	ChEBI
(2R,6S)-4-[(2S)-3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine	HMDB
(S)-Fenpropimorph	HMDB
4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine	HMDB
Fenpropimorph	HMDB
cis-4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	HMDB
cis-Fenpropimorph	HMDB

Chemical Formula

C₂₀H₃₃NO

Average Mass

303.4900 Da

Monoisotopic Mass

303.25621 Da

IUPAC Name

(2R,6S)-4-[(2S)-2-[(4-tert-butylphenyl)methyl]propyl]-2,6-dimethylmorpholine

Traditional Name

power task

CAS Registry Number

Not Available

SMILES

C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1

InChI Key

RYAUSSKQMZRMAI-YESZJQIVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.7	ALOGPS
logP	5.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.01 m³·mol⁻¹	ChemAxon
Polarizability	38.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0037270

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016288

KNApSAcK ID

Not Available

Chemspider ID

10008267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenpropimorph

METLIN ID

Not Available

PubChem Compound

11833620

PDB ID

Not Available

ChEBI ID

50146

Good Scents ID

Not Available

References

General References

Stolz J, Sauer N: The fenpropimorph resistance gene FEN2 from Saccharomyces cerevisiae encodes a plasma membrane H+-pantothenate symporter. J Biol Chem. 1999 Jun 25;274(26):18747-52. doi: 10.1074/jbc.274.26.18747. [PubMed:10373490 ]

Showing NP-Card for cis-Fenpropimorph (NP0002822)

MOL for NP0002822 (cis-Fenpropimorph)

3D MOL for NP0002822 (cis-Fenpropimorph)

3D SDF for NP0002822 (cis-Fenpropimorph)

3D-SDF for NP0002822 (cis-Fenpropimorph)

PDB for NP0002822 (cis-Fenpropimorph)

3D PDB for NP0002822 (cis-Fenpropimorph)

SMILES for NP0002822 (cis-Fenpropimorph)

INCHI for NP0002822 (cis-Fenpropimorph)

Structure for NP0002822 (cis-Fenpropimorph)

3D Structure for NP0002822 (cis-Fenpropimorph)