1-N-(2-chloroacetyl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 277513
• Molecular Formular: C8H12ClN3O3
• Molecular Mass: 233.65218
• Monoisotopic Mass: 233.05671894
• SMILES: C(=O)(N1C(C(=O)N)CCC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)N1CCCC1C(=O)N
• InChI: InChI=1S/C8H12ClN3O3/c9-4-6(13)11-8(15)12-3-1-2-5(12)7(10)14/h5H,1-4H2,(H2,10,14)(H,11,13,15)
• InChIKey: ILUZSDTUZAYLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-chloroacetyl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: 1-N-(2-chloroacetyl)pyrrolidine-1,2-dicarboxamide
• Synonyms: 1-N-(2-chloroacetyl)pyrrolidine-1,2-dicarboxamide

Database IDs

• MDL Number: MFCD11185970
• PubChem SID: 164333423
• PubChem CID: 43146397

CALCULATED PROPERTIES

• Acid pKa: 10.427867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1017402
• LogD (pH = 7.4): -1.1021376
• Log P: -1.1017351
• Molar Refractivity: 52.4482 cm^3
• Polarizability: 20.429787 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -1.385

Product Information

• Purity: 95%