2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide

• ChemBase ID: 253881
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)C(Cl)C)ccc1
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C13H15ClN2O2/c1-9(14)13(18)15-10-4-2-5-11(8-10)16-7-3-6-12(16)17/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,18)
• InChIKey: AAUUDVSVTXSDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
• Synonyms: 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide

Database IDs

• MDL Number: MFCD11505362
• PubChem SID: 164309791
• PubChem CID: 42940264

CALCULATED PROPERTIES

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.105652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6458436
• LogD (pH = 7.4): 1.6458428
• Log P: 1.6458436
• Molar Refractivity: 71.0423 cm^3
• Polarizability: 26.741238 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.263

Product Information

• Purity: 95%