3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C22H27NO3 — CID 17379093

IUPAC3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO3/c24-21(19-17-6-8-18(9-7-17)20(19)22(25)26)23-12-10-16(11-13-23)14-15-4-2-1-3-5-15/h1-6,8,16-20H,7,9-14H2,(H,25,26)
InChIKeyMPAMPYQNHQCHKW-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.38
Rot. Bonds4

About 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 17379093) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID17379093
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO3/c24-21(19-17-6-8-18(9-7-17)20(19)22(25)26)23-12-10-16(11-13-23)14-15-4-2-1-3-5-15/h1-6,8,16-20H,7,9-14H2,(H,25,26)
InChIKeyMPAMPYQNHQCHKW-UHFFFAOYSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
(4-benzylpiperidin-1-yl)-(thiolan-3-yl)methanone
CID 110855778
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301617
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 39402702
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 17379093) is 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(CC2)C1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is MPAMPYQNHQCHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-21(19-17-6-8-18(9-7-17)20(19)22(25)26)23-12-10-16(11-13-23)14-15-4-2-1-3-5-15/h1-6,8,16-20H,7,9-14H2,(H,25,26).
What are the key properties of 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 17379093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).