NP-MRD: Showing NP-Card for 2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate (NP0206600)

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Record Information

Version

2.0

Created at

2022-09-05 02:54:21 UTC

Updated at

2022-09-05 02:54:21 UTC

NP-MRD ID

NP0206600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate

Description

2-Benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]Octan-3-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-position of a piperidine. 2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate is found in Eucarpha deplanchei. Based on a literature review very few articles have been published on 2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]Octan-3-yl 3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204542D          

 28 31  0  0  0  0            999 V2000
    2.1787    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -0.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
  3 28  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.1058   -2.8127    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -1.9943    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -2.7312    0.6000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2565   -2.7298   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -1.5257   -1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7362   -1.9593   -2.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -0.9467   -0.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8156    0.0676    0.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7402    0.8874    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    1.9440    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    3.1762    1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    4.1940    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    3.9675    3.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    2.7157    4.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.7289    3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.4948    1.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4891   -0.3198    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.4750    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    1.0302    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    0.6825   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.1184   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.2481   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -0.3740   -3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -0.2233   -4.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    0.5489   -3.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    1.1865   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    1.0164   -1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -1.9650    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -3.8860    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642   -2.6924    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -2.4685   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -3.7646    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -3.6808   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -2.6511   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.7824   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -2.9286   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.5034   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.7800   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    0.1654    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    1.3259    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    3.3372    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    5.1641    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    4.7268    4.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    2.5218    5.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.7392    3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    0.0881    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    1.3131    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -0.5008   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -0.9947   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -0.7117   -5.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449    0.6866   -4.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    1.8039   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    1.5463   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.0822    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -2.4619    1.2524 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 28  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7  2  1  0
 15 10  1  0
 27 22  1  0
 28  3  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  1
  4 33  1  0
  4 34  1  0
  5 35  1  6
  6 36  1  0
  7 37  1  6
  8 38  1  6
  9 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  1
 28 54  1  0
 28 55  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END


  Mrv1652309052204542D          

 28 31  0  0  0  0            999 V2000
    2.1787    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -0.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2CC(O)C1C(CC1=CC=CC=C1)C(C2)OC(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO3/c1-25-19-15-21(26)24(25)20(14-18-10-6-3-7-11-18)22(16-19)28-23(27)13-12-17-8-4-2-5-9-17/h2-13,19-22,24,26H,14-16H2,1H3

> <INCHI_KEY>
HZDNTTWETFPTAB-UHFFFAOYSA-N

> <FORMULA>
C24H27NO3

> <MOLECULAR_WEIGHT>
377.484

> <EXACT_MASS>
377.199093733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.93358259578625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate

> <JCHEM_LOGP>
3.9774499669999988

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.531832492881193

> <JCHEM_PKA_STRONGEST_BASIC>
9.132305650688828

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
110.5918

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.067   0.476   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.602  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.170   1.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.966   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.966  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.422  -1.438   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.170  -1.730   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.671  -1.388   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.631  -2.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.069  -4.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.029  -5.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.466  -6.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.944  -6.892   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.983  -5.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.546  -4.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.339  -0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.879  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.649   1.333   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.879   2.667   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.189   1.333   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.959   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.499   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.269   4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.809   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.579   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.809   1.333   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.269   1.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.671   1.387   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    8                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   16    3                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
2-Benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₂₄H₂₇NO₃

Average Mass

377.4840 Da

Monoisotopic Mass

377.19909 Da

IUPAC Name

2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate

Traditional Name

2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CN1C2CC(O)C1C(CC1=CC=CC=C1)C(C2)OC(=O)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C24H27NO3/c1-25-19-15-21(26)24(25)20(14-18-10-6-3-7-11-18)22(16-19)28-23(27)13-12-17-8-4-2-5-9-17/h2-13,19-22,24,26H,14-16H2,1H3

InChI Key

HZDNTTWETFPTAB-UHFFFAOYSA-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
Eucarpha deplanchei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-position of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

3-benzylpiperidines

Alternative Parents

Substituents

3-benzylpiperidine
Cinnamic acid or derivatives
Cinnamic acid ester
Tropane alkaloid
Styrene
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
1,2-aminoalcohol
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Amine
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	3.98	ChemAxon
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.59 m³·mol⁻¹	ChemAxon
Polarizability	41.93 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	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162914896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate (NP0206600)

MOL for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

3D MOL for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

3D SDF for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

3D-SDF for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

PDB for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

3D PDB for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

SMILES for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

INCHI for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

Structure for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)

3D Structure for NP0206600 (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate)