2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid

C20H27NO3 — CID 5177462

IUPAC2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H27NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,23,24)
InChIKeyXOKBMWSDZRZJOZ-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.36
Rot. Bonds4

About 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid

2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 5177462) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID5177462
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H27NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,23,24)
InChIKeyXOKBMWSDZRZJOZ-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid (CID 5177462) is 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is XOKBMWSDZRZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,23,24).
What are the key properties of 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid?
2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5177462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).