1-(2-chloroacetyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 260747
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: N1(C(C(=O)NC)CCC1)C(=O)CCl
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)CCl
• InChI: InChI=1S/C8H13ClN2O2/c1-10-8(13)6-3-2-4-11(6)7(12)5-9/h6H,2-5H2,1H3,(H,10,13)
• InChIKey: CGZSJLCMTZDGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2-chloroacetyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: 1-(2-chloroacetyl)-N-methylpyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD12798948
• PubChem SID: 164316657
• PubChem CID: 54592508

CALCULATED PROPERTIES

• Acid pKa: 14.736222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5331219
• LogD (pH = 7.4): -0.5331219
• Log P: -0.5331219
• Molar Refractivity: 49.1023 cm^3
• Polarizability: 19.095142 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.347

Product Information

• Purity: 95%