2-chloro-N-{[3-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 260661
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N1(C(=O)CCC1)c1cc(CNC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)NCc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C13H15ClN2O2/c14-8-12(17)15-9-10-3-1-4-11(7-10)16-6-2-5-13(16)18/h1,3-4,7H,2,5-6,8-9H2,(H,15,17)
• InChIKey: RSVQFDBYPXKWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[3-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[3-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[3-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD18380587
• PubChem SID: 164316571
• PubChem CID: 50988900

CALCULATED PROPERTIES

• Acid pKa: 12.938887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78398407
• LogD (pH = 7.4): 0.78398293
• Log P: 0.78398407
• Molar Refractivity: 69.6026 cm^3
• Polarizability: 26.748575 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%