5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl chloride

• ChemBase ID: 60226
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: N1(CC(CC1=O)C(=O)Cl)CCc1ccccc1
• Canonical SMILES: ClC(=O)C1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C13H14ClNO2/c14-13(17)11-8-12(16)15(9-11)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: IQEQMBNXMBVLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl chloride
• IUPAC Traditional name: 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl chloride
• Synonyms: 5-Oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl chloride

Database IDs

• MDL Number: MFCD11941434
• PubChem SID: 162025967
• PubChem CID: 50873926

CALCULATED PROPERTIES

• Acid pKa: 17.640133
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5691826
• LogD (pH = 7.4): 1.5691828
• Log P: 1.5691828
• Molar Refractivity: 66.4666 cm^3
• Polarizability: 25.64766 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false