2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 275619
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(C(N(C(=O)C1)C)c1ccc(cc1)OC)C(=O)N
• Canonical SMILES: COc1ccc(cc1)C1C(CC(=O)N1C)C(=O)N
• InChI: InChI=1S/C13H16N2O3/c1-15-11(16)7-10(13(14)17)12(15)8-3-5-9(18-2)6-4-8/h3-6,10,12H,7H2,1-2H3,(H2,14,17)
• InChIKey: OUYDLLFGSYKRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: 2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

Database IDs

• MDL Number: MFCD18917386
• PubChem SID: 164331529
• PubChem CID: 54593780

CALCULATED PROPERTIES

• Acid pKa: 15.946256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.157655
• LogD (pH = 7.4): -0.15765496
• Log P: -0.15765496
• Molar Refractivity: 65.8087 cm^3
• Polarizability: 25.603731 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%