1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid

C13H13ClN2O2 — CID 62944659

IUPAC1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CCCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c14-12-6-11(4-3-9(12)7-15)16-5-1-2-10(8-16)13(17)18/h3-4,6,10H,1-2,5,8H2,(H,17,18)
InChIKeyNQBHMJZCICCFNB-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.51
Rot. Bonds2

About 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid

1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid (PubChem CID 62944659) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
PubChem CID62944659
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CCCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c14-12-6-11(4-3-9(12)7-15)16-5-1-2-10(8-16)13(17)18/h3-4,6,10H,1-2,5,8H2,(H,17,18)
InChIKeyNQBHMJZCICCFNB-UHFFFAOYSA-N
XLogP2.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-cyanophenyl)-N,N-dimethylpiperidine-3-carboxamide
CID 133304205
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825
1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 75370563
(3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 97212209
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 133300743
1-(2-cyano-6-methyl-4-pyridinyl)piperidine-3-carboxylic acid
CID 122051050
4-(2-acetylpiperidin-1-yl)-2-chlorobenzonitrile
CID 55256246
1-[1-(3-chloro-4-cyanophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 133297208
2-chloro-4-(cyclobutanecarbonyl)benzonitrile
CID 138109981

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid (CID 62944659) is 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid is N#Cc1ccc(N2CCCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid?
The InChIKey is NQBHMJZCICCFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-12-6-11(4-3-9(12)7-15)16-5-1-2-10(8-16)13(17)18/h3-4,6,10H,1-2,5,8H2,(H,17,18).
What are the key properties of 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid?
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 62944659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).