N-(2-chloroacetyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 232434
• Molecular Formular: C8H11ClN2O3
• Molecular Mass: 218.63754
• Monoisotopic Mass: 218.0458199
• SMILES: N1(C(=O)CCC1)CC(=O)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)CN1CCCC1=O
• InChI: InChI=1S/C8H11ClN2O3/c9-4-6(12)10-7(13)5-11-3-1-2-8(11)14/h1-5H2,(H,10,12,13)
• InChIKey: ZZJQZSWSTXEFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-(2-chloroacetyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: 2-Chloro-N-[2-(2-oxo-pyrrolidin-1-yl)-acetyl]-acetamide

Database IDs

• MDL Number: MFCD04613019
• PubChem SID: 164288344
• PubChem CID: 5013612

CALCULATED PROPERTIES

• Acid pKa: 10.390552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.158946
• LogD (pH = 7.4): -1.159379
• Log P: -1.1589404
• Molar Refractivity: 49.3805 cm^3
• Polarizability: 19.258871 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.445

Product Information

• Purity: 95%