3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid

C13H16ClNO2 — CID 63132717

IUPAC3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Cl)c2)CCCNC1
InChIInChI=1S/C13H16ClNO2/c14-11-4-1-3-10(7-11)8-13(12(16)17)5-2-6-15-9-13/h1,3-4,7,15H,2,5-6,8-9H2,(H,16,17)
InChIKeyLXBWPFKACJSNCP-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.34
Rot. Bonds3

About 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid

3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 63132717) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID63132717
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Cl)c2)CCCNC1
InChIInChI=1S/C13H16ClNO2/c14-11-4-1-3-10(7-11)8-13(12(16)17)5-2-6-15-9-13/h1,3-4,7,15H,2,5-6,8-9H2,(H,16,17)
InChIKeyLXBWPFKACJSNCP-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 95851404
3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63141083
3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140807
3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140571
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
3-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 63132024
3-benzyl-N,N-dimethylpiperidine-3-carboxamide
CID 86184563
N-[(3-chlorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 63130190
1-[(3-chlorophenyl)methyl]cyclopentan-1-ol
CID 60798466
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
3-[(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 63132715
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid (CID 63132717) is 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1(Cc2cccc(Cl)c2)CCCNC1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is LXBWPFKACJSNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-11-4-1-3-10(7-11)8-13(12(16)17)5-2-6-15-9-13/h1,3-4,7,15H,2,5-6,8-9H2,(H,16,17).
What are the key properties of 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid?
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63132717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).