1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 113729
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H15NO5/c1-18-10-4-3-9(6-11(10)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
• InChIKey: AFHZUDVQQAPRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,4-Dimethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid; 1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07359854
• PubChem SID: 162099355
• PubChem CID: 2986044

CALCULATED PROPERTIES

• Acid pKa: 3.5549662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5734379
• LogD (pH = 7.4): -2.9928954
• Log P: 0.36533466
• Molar Refractivity: 65.9445 cm^3
• Polarizability: 25.646214 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Partition Coefficient: 0.15274
• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%; 95+%