1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide

C13H15N3O — CID 81281732

IUPAC1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(N2CCCC2C(N)=O)ccc1C#N
InChIInChI=1S/C13H15N3O/c1-9-7-11(5-4-10(9)8-14)16-6-2-3-12(16)13(15)17/h4-5,7,12H,2-3,6H2,1H3,(H2,15,17)
InChIKeyFDOVROQCYCRNDX-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.32
Rot. Bonds2

About 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide

1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 81281732) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID81281732
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(N2CCCC2C(N)=O)ccc1C#N
InChIInChI=1S/C13H15N3O/c1-9-7-11(5-4-10(9)8-14)16-6-2-3-12(16)13(15)17/h4-5,7,12H,2-3,6H2,1H3,(H2,15,17)
InChIKeyFDOVROQCYCRNDX-UHFFFAOYSA-N
XLogP1.32
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide
CID 62135010
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
1-[4-(hydroxymethyl)-3-methylphenyl]piperidine-2-carboxamide
CID 55039017
1-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15157503
1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid
CID 81279026
(2S)-1-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 28822622
4-(2-acetylpiperidin-1-yl)-2-chlorobenzonitrile
CID 55256246
2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 81279502
1-(4-fluoro-3-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 86258443
(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide
CID 79603236

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide (CID 81281732) is 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide is Cc1cc(N2CCCC2C(N)=O)ccc1C#N.
What is the InChIKey of 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is FDOVROQCYCRNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-7-11(5-4-10(9)8-14)16-6-2-3-12(16)13(15)17/h4-5,7,12H,2-3,6H2,1H3,(H2,15,17).
What are the key properties of 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide?
1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 229.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 81281732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).