2-chloro-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 253982
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: N1(C(=O)CNC(=O)CCl)CCCC1
• Canonical SMILES: ClCC(=O)NCC(=O)N1CCCC1
• InChI: InChI=1S/C8H13ClN2O2/c9-5-7(12)10-6-8(13)11-3-1-2-4-11/h1-6H2,(H,10,12)
• InChIKey: OXFMORMLCANNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD12912723
• PubChem SID: 164309892
• PubChem CID: 45791361

CALCULATED PROPERTIES

• Acid pKa: 10.460671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7450824
• LogD (pH = 7.4): -0.7454126
• Log P: -0.74507815
• Molar Refractivity: 49.357 cm^3
• Polarizability: 19.095139 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.247

Product Information

• Purity: 95%