[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate

C24H33NO3 — CID 125154595

IUPAC[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)O[C@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C24H33NO3/c1-18(26)23(27)28-24(21-8-4-2-5-9-21,12-15-25-13-6-3-7-14-25)22-17-19-10-11-20(22)16-19/h2,4-5,8-11,18-20,22,26H,3,6-7,12-17H2,1H3/t18-,19-,20+,22-,24+/m0/s1
InChIKeyATZOURLUNRGDHW-MJRVOHGCSA-N
MW383.53 g/mol
LogP3.89
Rot. Bonds7

About [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate

[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate (PubChem CID 125154595) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate
PubChem CID125154595
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)O[C@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C24H33NO3/c1-18(26)23(27)28-24(21-8-4-2-5-9-21,12-15-25-13-6-3-7-14-25)22-17-19-10-11-20(22)16-19/h2,4-5,8-11,18-20,22,26H,3,6-7,12-17H2,1H3/t18-,19-,20+,22-,24+/m0/s1
InChIKeyATZOURLUNRGDHW-MJRVOHGCSA-N
XLogP3.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol;(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol
CID 160785140
2-amino-4-(azocan-1-yl)-2-phenylbutanamide
CID 116693501
2-ethyl-2-phenyl-4-piperidin-1-ylbutanamide
CID 18110
2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22955728
2-pyrrolidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18463283
[(2S)-1-piperidin-1-ylpropan-2-yl] 2,2-diphenylpropanoate
CID 7407978
2-cyclohexyl-2-phenyl-4-piperidin-1-ylbutanamide;oxalic acid
CID 24842549
1-(3,3-diphenyl-3-propoxypropyl)piperidine
CID 163484740
2-(2-ethylphenyl)-2-phenyl-4-piperidin-1-ylbutanoic acid
CID 70474069
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;iodomethane
CID 21127105
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-(2-piperidin-1-ylethyl)naphthalene-2-carboxamide
CID 42700955
1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
CID 45266847

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate?
The IUPAC name of [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate (CID 125154595) is [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate.
What is the SMILES notation for [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate?
The canonical SMILES for [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate is C[C@H](O)C(=O)O[C@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate?
The InChIKey is ATZOURLUNRGDHW-MJRVOHGCSA-N. The full InChI is InChI=1S/C24H33NO3/c1-18(26)23(27)28-24(21-8-4-2-5-9-21,12-15-25-13-6-3-7-14-25)22-17-19-10-11-20(22)16-19/h2,4-5,8-11,18-20,22,26H,3,6-7,12-17H2,1H3/t18-,19-,20+,22-,24+/m0/s1.
What are the key properties of [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate?
[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate has a molecular weight of 383.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate is sourced from PubChem (CID 125154595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).