2-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase ID: 233471
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1(C(=O)CCC1)CCCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C9H15ClN2O2/c10-7-8(13)11-4-2-6-12-5-1-3-9(12)14/h1-7H2,(H,11,13)
• InChIKey: ITZRWOYPNCNMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621476
• PubChem SID: 164289381
• PubChem CID: 3494199

CALCULATED PROPERTIES

• Acid pKa: 13.232757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7367673
• LogD (pH = 7.4): -0.7367675
• Log P: -0.7367669
• Molar Refractivity: 54.1668 cm^3
• Polarizability: 20.915354 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.192

Product Information

• Purity: 95%