1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

C15H17N3O3 — CID 122080157

IUPAC1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(C#N)cc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H17N3O3/c1-10-5-11(8-16)7-13(6-10)17-15(21)18-4-2-3-12(9-18)14(19)20/h5-7,12H,2-4,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyIJIOFNADSOEEDX-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.20
Rot. Bonds2

About 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122080157) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122080157
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(C#N)cc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H17N3O3/c1-10-5-11(8-16)7-13(6-10)17-15(21)18-4-2-3-12(9-18)14(19)20/h5-7,12H,2-4,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyIJIOFNADSOEEDX-UHFFFAOYSA-N
XLogP2.20
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
(3S)-1-[(3,5-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125485
(3R)-1-[(3,5-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120122
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
1-[(3-bromo-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82860741
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
1-[(2-methyl-4-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 122088415
(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82698088
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43535289

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 122080157) is 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid is Cc1cc(C#N)cc(NC(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is IJIOFNADSOEEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-5-11(8-16)7-13(6-10)17-15(21)18-4-2-3-12(9-18)14(19)20/h5-7,12H,2-4,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122080157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).