1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride

• ChemBase ID: 123126
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1(C(=O)CC(C1)C(=O)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)Cl
• InChI: InChI=1S/C12H12ClNO3/c1-17-10-4-2-9(3-5-10)14-7-8(12(13)16)6-11(14)15/h2-5,8H,6-7H2,1H3
• InChIKey: OVKJANIUPSTLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
• Synonyms: 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride

Database IDs

• PubChem SID: 162217479
• PubChem CID: 42648478

CALCULATED PROPERTIES

• Acid pKa: 16.537624
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0563356
• LogD (pH = 7.4): 1.0563356
• Log P: 1.0563356
• Molar Refractivity: 63.3398 cm^3
• Polarizability: 24.517746 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true