1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid

C15H17N3O3 — CID 107799995

IUPAC1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1C#N
InChIInChI=1S/C15H17N3O3/c1-10-3-2-4-13(12(10)9-16)17-15(21)18-7-5-11(6-8-18)14(19)20/h2-4,11H,5-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyVBQFVFHKGFWTFJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.20
Rot. Bonds2

About 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid

1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 107799995) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID107799995
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1C#N
InChIInChI=1S/C15H17N3O3/c1-10-3-2-4-13(12(10)9-16)17-15(21)18-7-5-11(6-8-18)14(19)20/h2-4,11H,5-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyVBQFVFHKGFWTFJ-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

1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087279
1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107799927
1-[(3-bromo-2-chlorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122093009
1-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086831
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
N-(2-cyano-3-fluorophenyl)pyrrolidine-1-carboxamide
CID 78954561
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079851
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
1-[(5-methyl-1-phenylpyrazol-4-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122087339
N-(2-cyano-3-methylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 114003196

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid (CID 107799995) is 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid is Cc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1C#N.
What is the InChIKey of 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is VBQFVFHKGFWTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-3-2-4-13(12(10)9-16)17-15(21)18-7-5-11(6-8-18)14(19)20/h2-4,11H,5-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-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-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 107799995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).