(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H25NO3 — CID 756892

IUPAC(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H25NO3/c23-20(18-16-6-7-17(13-16)19(18)21(24)25)22-10-8-15(9-11-22)12-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,24,25)/t16-,17+,18+,19+/m0/s1
InChIKeyVVBQHCRMLCIBDR-WJFTUGDTSA-N
MW339.44 g/mol
LogP2.99
Rot. Bonds4

About (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 756892) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID756892
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H25NO3/c23-20(18-16-6-7-17(13-16)19(18)21(24)25)22-10-8-15(9-11-22)12-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,24,25)/t16-,17+,18+,19+/m0/s1
InChIKeyVVBQHCRMLCIBDR-WJFTUGDTSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 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

3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379093
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
3-(4-benzhydrylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862936
(4-benzylpiperidin-1-yl)-(thiolan-3-yl)methanone
CID 110855778
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922591
cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
(1S,2R,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720180
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3314011
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 756892) is (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VVBQHCRMLCIBDR-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H25NO3/c23-20(18-16-6-7-17(13-16)19(18)21(24)25)22-10-8-15(9-11-22)12-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,24,25)/t16-,17+,18+,19+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 756892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).