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

• ChemBase ID: 56121
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: C(=O)(C1CN(C(c2ccccc2)C)C(=O)C1)Cl
• Canonical SMILES: CC(N1CC(CC1=O)C(=O)Cl)c1ccccc1
• InChI: InChI=1S/C13H14ClNO2/c1-9(10-5-3-2-4-6-10)15-8-11(13(14)17)7-12(15)16/h2-6,9,11H,7-8H2,1H3
• InChIKey: GLQDYQMUQCZQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11941438
• PubChem SID: 162060884
• PubChem CID: 46779160

CALCULATED PROPERTIES

• Acid pKa: 17.610062
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6970965
• LogD (pH = 7.4): 1.6970966
• Log P: 1.6970966
• Molar Refractivity: 66.1304 cm^3
• Polarizability: 25.645233 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false