1-cyclohexyl-5-oxopyrrolidine-3-carbonyl chloride

• ChemBase ID: 60227
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: N1(CC(CC1=O)C(=O)Cl)C1CCCCC1
• Canonical SMILES: ClC(=O)C1CC(=O)N(C1)C1CCCCC1
• InChI: InChI=1S/C11H16ClNO2/c12-11(15)8-6-10(14)13(7-8)9-4-2-1-3-5-9/h8-9H,1-7H2
• InChIKey: FIATYLCSWNRCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-oxopyrrolidine-3-carbonyl chloride
• IUPAC Traditional name: 1-cyclohexyl-5-oxopyrrolidine-3-carbonyl chloride
• Synonyms: 1-Cyclohexyl-5-oxopyrrolidine-3-carbonyl chloride

Database IDs

• MDL Number: MFCD11940281
• PubChem SID: 162025968
• PubChem CID: 50874057

CALCULATED PROPERTIES

• Acid pKa: 17.60019
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3553185
• LogD (pH = 7.4): 1.3553189
• Log P: 1.3553189
• Molar Refractivity: 58.1132 cm^3
• Polarizability: 22.730297 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false