1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid

C14H14ClN3O3 — CID 107809313

IUPAC1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2CCCCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C14H14ClN3O3/c15-10-7-9(8-16)4-5-11(10)17-14(21)18-6-2-1-3-12(18)13(19)20/h4-5,7,12H,1-3,6H2,(H,17,21)(H,19,20)
InChIKeyXJHJNWGMKKZLFI-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.68
Rot. Bonds2

About 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid

1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid (PubChem CID 107809313) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
PubChem CID107809313
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2CCCCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C14H14ClN3O3/c15-10-7-9(8-16)4-5-11(10)17-14(21)18-6-2-1-3-12(18)13(19)20/h4-5,7,12H,1-3,6H2,(H,17,21)(H,19,20)
InChIKeyXJHJNWGMKKZLFI-UHFFFAOYSA-N
XLogP2.68
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid
CID 107809356
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62105065
(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82703835
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid
CID 107809245
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576495
(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107807118
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
CID 107614585
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
(2R)-1-[(3,4-dicyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107792036

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid (CID 107809313) is 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid is N#Cc1ccc(NC(=O)N2CCCCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid?
The InChIKey is XJHJNWGMKKZLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-10-7-9(8-16)4-5-11(10)17-14(21)18-6-2-1-3-12(18)13(19)20/h4-5,7,12H,1-3,6H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid?
1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid has a molecular weight of 307.74 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107809313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).