N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C15H17N3O2 — CID 17082306

IUPACN-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCC#N)CC2=O)cc1C
InChIInChI=1S/C15H17N3O2/c1-10-3-4-13(7-11(10)2)18-9-12(8-14(18)19)15(20)17-6-5-16/h3-4,7,12H,6,8-9H2,1-2H3,(H,17,20)
InChIKeyKFQKWUHUVWAZPV-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.30
Rot. Bonds3

About N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17082306) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17082306
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCC#N)CC2=O)cc1C
InChIInChI=1S/C15H17N3O2/c1-10-3-4-13(7-11(10)2)18-9-12(8-14(18)19)15(20)17-6-5-16/h3-4,7,12H,6,8-9H2,1-2H3,(H,17,20)
InChIKeyKFQKWUHUVWAZPV-UHFFFAOYSA-N
XLogP1.30
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 52907112
(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9391934
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633
(3S)-N-[3-(diethylamino)propyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393210
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 9393495
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 90550131
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 848285
(3S)-N-(2-cyanophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393260
(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038590
(3S)-1-(3,4-dimethylphenyl)-N-[(3R)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038592

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17082306) is N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCC#N)CC2=O)cc1C.
What is the InChIKey of N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KFQKWUHUVWAZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-3-4-13(7-11(10)2)18-9-12(8-14(18)19)15(20)17-6-5-16/h3-4,7,12H,6,8-9H2,1-2H3,(H,17,20).
What are the key properties of N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 271.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17082306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).