(2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide

C13H13N3O2 — CID 20613025

IUPAC(2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C13H13N3O2/c14-8-9-3-5-10(6-4-9)12(17)16-13(18)11-2-1-7-15-11/h3-6,11,15H,1-2,7H2,(H,16,17,18)/t11-/m0/s1
InChIKeyGPEYPZRRBPRYGR-NSHDSACASA-N
MW243.27 g/mol
LogP0.57
Rot. Bonds2

About (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide

(2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 20613025) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide
PubChem CID20613025
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name(2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C13H13N3O2/c14-8-9-3-5-10(6-4-9)12(17)16-13(18)11-2-1-7-15-11/h3-6,11,15H,1-2,7H2,(H,16,17,18)/t11-/m0/s1
InChIKeyGPEYPZRRBPRYGR-NSHDSACASA-N
XLogP0.57
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796
N-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 70940978
(2R)-N-(3-cyanophenyl)pyrrolidine-2-carboxamide
CID 104900460
(2R)-N-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-2-carboxamide
CID 95376963
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
N-[(4-cyanophenyl)methyl]azetidine-2-carboxamide
CID 18670937
N-[4-(cyclopropylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 43233974
[(2R)-pyrrolidine-2-carbonyl]carbamic acid
CID 91322472
N-(4-chloro-3-cyanophenyl)pyrrolidine-2-carboxamide
CID 43233967
(2S)-N-(2-cyano-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 82015903
N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
CID 145433441
N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119299555

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide (CID 20613025) is (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide is N#Cc1ccc(C(=O)NC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is GPEYPZRRBPRYGR-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O2/c14-8-9-3-5-10(6-4-9)12(17)16-13(18)11-2-1-7-15-11/h3-6,11,15H,1-2,7H2,(H,16,17,18)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20613025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).