NP-MRD: Showing NP-Card for n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid (NP0225655)

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Record Information

Version

2.0

Created at

2022-09-06 04:26:33 UTC

Updated at

2022-09-06 04:26:33 UTC

NP-MRD ID

NP0225655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid

Description

N-[(3S,4S,5R)-1-acetyl-5-(2H-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid is found in Aspergillus ustus. Based on a literature review very few articles have been published on N-[(3S,4S,5R)-1-acetyl-5-(2H-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206262D          

 29 32  0  0  1  0            999 V2000
    6.4911    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    3.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0100    0.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.1697   -1.6015   -3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.9435   -2.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.5502   -3.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -1.7653   -1.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -2.1426   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.7358   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2462   -0.5811    0.8869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -1.3113    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -2.7830    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -0.7092    2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -0.2610    0.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7925    1.1403   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    2.1388    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    3.4801    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    3.8598   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    2.8971   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.5640   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.2491   -0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3483   -1.0389   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -1.6344   -1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.2895    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.1645   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    0.5220    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    1.1320    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.0374    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    0.3308    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    1.7155    3.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    1.9374    3.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    1.8793    2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -2.3462   -4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.5926   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -1.5224   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.8471    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.4881   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -0.1397   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -3.2135    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -3.2169    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -3.2067    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -0.2012    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -0.3769    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.8575    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    4.2615    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    4.9231   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    3.1863   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.8123   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -2.1625    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -0.6287   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    0.5957   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.2839    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    2.9786    3.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    1.1699    4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 18  1  0
 18 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 11  6  1  0
 17 12  1  0
 26 21  1  0
 25 24  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
  6 35  1  6
  5 33  1  0
  5 34  1  0
 18 46  1  1
 11 40  1  1
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 47  1  0
 23 48  1  0
 28 50  1  0
 28 51  1  0
 26 49  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1652309062206262D          

 29 32  0  0  1  0            999 V2000
    6.4911    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    3.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0100    0.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=N[C@@H]1CN([C@H]([C@H]1C1=CC=CC=C1)C(=O)C1=CC=C2OCOC2=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O5/c1-13(25)23-17-11-24(14(2)26)21(20(17)15-6-4-3-5-7-15)22(27)16-8-9-18-19(10-16)29-12-28-18/h3-10,17,20-21H,11-12H2,1-2H3,(H,23,25)/t17-,20+,21-/m1/s1

> <INCHI_KEY>
GLYXGKACPVYTOG-JRGCBEDISA-N

> <FORMULA>
C22H22N2O5

> <MOLECULAR_WEIGHT>
394.427

> <EXACT_MASS>
394.152871816

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.690782163839756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S,4S,5R)-1-acetyl-5-(2H-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid

> <JCHEM_LOGP>
1.8872722349999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.795373623113523

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.713714921649807

> <JCHEM_PKA_STRONGEST_BASIC>
3.2683754922603496

> <JCHEM_POLAR_SURFACE_AREA>
88.43

> <JCHEM_REFRACTIVITY>
104.6665

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,4S,5R)-1-acetyl-5-(2H-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.117   6.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.652   5.746   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.508   6.776   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      10.332   4.239   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.362   3.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.592   1.761   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      11.219   0.354   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.750   0.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.655   1.439   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.377  -1.214   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.086   2.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.941   1.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.262  -0.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.117  -1.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.653  -1.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.332   0.496   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.477   1.527   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   11    4   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
N-[(3S,4S,5R)-1-Acetyl-5-(2H-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidate	Generator

Chemical Formula

C₂₂H₂₂N₂O₅

Average Mass

394.4270 Da

Monoisotopic Mass

394.15287 Da

IUPAC Name

N-[(3S,4S,5R)-1-acetyl-5-(2H-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid

Traditional Name

N-[(3S,4S,5R)-1-acetyl-5-(2H-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=N[C@@H]1CN([C@H]([C@H]1C1=CC=CC=C1)C(=O)C1=CC=C2OCOC2=C1)C(C)=O

InChI Identifier

InChI=1S/C22H22N2O5/c1-13(25)23-17-11-24(14(2)26)21(20(17)15-6-4-3-5-7-15)22(27)16-8-9-18-19(10-16)29-12-28-18/h3-10,17,20-21H,11-12H2,1-2H3,(H,23,25)/t17-,20+,21-/m1/s1

InChI Key

GLYXGKACPVYTOG-JRGCBEDISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus ustus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Benzodioxole
N-acylpyrrolidine
Aryl ketone
Aryl alkyl ketone
Monocyclic benzene moiety
Benzenoid
Pyrrole
Tertiary carboxylic acid amide
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Ketone
Azacycle
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.89	ChemAxon
pKa (Strongest Acidic)	5.71	ChemAxon
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.67 m³·mol⁻¹	ChemAxon
Polarizability	40.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53359955

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid (NP0225655)

MOL for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

3D MOL for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

3D SDF for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

3D-SDF for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

PDB for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

3D PDB for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

SMILES for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

INCHI for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

Structure for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)

3D Structure for NP0225655 (n-[(3s,4s,5r)-1-acetyl-5-(2h-1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]ethanimidic acid)