1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid

C14H15ClN2O2 — CID 84756638

IUPAC1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid
SMILESN#CC(c1ccccc1Cl)N1CCCC(C(=O)O)C1
InChIInChI=1S/C14H15ClN2O2/c15-12-6-2-1-5-11(12)13(8-16)17-7-3-4-10(9-17)14(18)19/h1-2,5-6,10,13H,3-4,7,9H2,(H,18,19)
InChIKeyYYEIMFSHANKRML-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.70
Rot. Bonds3

About 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid

1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid (PubChem CID 84756638) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid
PubChem CID84756638
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid
SMILESN#CC(c1ccccc1Cl)N1CCCC(C(=O)O)C1
InChIInChI=1S/C14H15ClN2O2/c15-12-6-2-1-5-11(12)13(8-16)17-7-3-4-10(9-17)14(18)19/h1-2,5-6,10,13H,3-4,7,9H2,(H,18,19)
InChIKeyYYEIMFSHANKRML-UHFFFAOYSA-N
XLogP2.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 84756626
1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3978380
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
(3R)-1-[(S)-carboxy(phenyl)methyl]piperidine-3-carboxylic acid
CID 129430805
2-(2-chlorophenyl)-2-[3-(methylamino)azetidin-1-yl]acetonitrile
CID 121209820
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-(2-methyl-1-phenylpropyl)piperidine-3-carboxylic acid
CID 65054275
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid (CID 84756638) is 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid is N#CC(c1ccccc1Cl)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid?
The InChIKey is YYEIMFSHANKRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-12-6-2-1-5-11(12)13(8-16)17-7-3-4-10(9-17)14(18)19/h1-2,5-6,10,13H,3-4,7,9H2,(H,18,19).
What are the key properties of 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid?
1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 84756638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).