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

C15H17N3O3 — CID 107799927

IUPAC1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCC(C)C2C(=O)O)c1C#N
InChIInChI=1S/C15H17N3O3/c1-9-4-3-5-12(11(9)8-16)17-15(21)18-7-6-10(2)13(18)14(19)20/h3-5,10,13H,6-7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLERSNZLCKORMFR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.19
Rot. Bonds2

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

1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 107799927) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID107799927
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCC(C)C2C(=O)O)c1C#N
InChIInChI=1S/C15H17N3O3/c1-9-4-3-5-12(11(9)8-16)17-15(21)18-7-6-10(2)13(18)14(19)20/h3-5,10,13H,6-7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLERSNZLCKORMFR-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781746
1-[(3-acetylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776316
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
1-[(4-cyanophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107070005
N-(2-cyano-3-methylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 114003196
N-(2-cyano-3-methylphenyl)-2-(cyclopropylamino)acetamide
CID 107805022
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59754294
3-methyl-1-(pyrimidin-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107589330
N-(2-cyano-3-methylphenyl)imidazole-1-carboxamide
CID 107801614

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 107799927) is 1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid is Cc1cccc(NC(=O)N2CCC(C)C2C(=O)O)c1C#N.
What is the InChIKey of 1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is LERSNZLCKORMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-4-3-5-12(11(9)8-16)17-15(21)18-7-6-10(2)13(18)14(19)20/h3-5,10,13H,6-7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.19, 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]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107799927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).