methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

• ChemBase ID: 116530
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C1(C(=O)NCC1c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)NCC1c1ccc(cc1)OC
• InChI: InChI=1S/C13H15NO4/c1-17-9-5-3-8(4-6-9)10-7-14-12(15)11(10)13(16)18-2/h3-6,10-11H,7H2,1-2H3,(H,14,15)
• InChIKey: DEQYSMOBGAWMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
• Synonyms: methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD00812862
• PubChem SID: 162101221
• PubChem CID: 2841264

CALCULATED PROPERTIES

• Acid pKa: 11.372738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8754019
• LogD (pH = 7.4): 0.8753566
• Log P: 0.64206916
• Molar Refractivity: 64.3485 cm^3
• Polarizability: 25.177599 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.468

Product Information

• Purity: 95+%