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

• ChemBase ID: 260580
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C14H17ClN2O2/c15-8-13(18)16-9-11-4-1-2-5-12(11)10-17-7-3-6-14(17)19/h1-2,4-5H,3,6-10H2,(H,16,18)
• InChIKey: HZQHEHFQXFURPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982324
• PubChem SID: 164316490
• PubChem CID: 54592468

CALCULATED PROPERTIES

• Acid pKa: 13.112919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8504986
• LogD (pH = 7.4): 0.85049796
• Log P: 0.85049874
• Molar Refractivity: 74.4376 cm^3
• Polarizability: 28.590637 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.412

Product Information

• Purity: 95%