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

C15H17N3O3 — CID 122087279

IUPAC1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCc1c(C#N)cccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H17N3O3/c1-10-12(9-16)3-2-4-13(10)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)
InChIKeyDGSAWNFSUFIDKQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.20
Rot. Bonds2

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

1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122087279) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID122087279
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCc1c(C#N)cccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H17N3O3/c1-10-12(9-16)3-2-4-13(10)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)
InChIKeyDGSAWNFSUFIDKQ-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-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 107799995
1-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086831
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513
1-[(3-bromo-2-chlorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122093009
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-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
1-[[2-(cyclopropylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122085447
methyl 4-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754248
1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078161

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid (CID 122087279) is 1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid is Cc1c(C#N)cccc1NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is DGSAWNFSUFIDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-12(9-16)3-2-4-13(10)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-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
1-[(3-cyano-2-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-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122087279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).