1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 284298
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(C(=O)O)CCC1=O)Cc1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CCC(=O)N1Cc1ccc(cc1)C
• InChI: InChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)8-14-11(13(16)17)6-7-12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
• InChIKey: OJKNXYHTQNXSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
• Synonyms: 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03414586
• PubChem SID: 180669829
• PubChem CID: 4516602

CALCULATED PROPERTIES

• Acid pKa: 4.023246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08472314
• LogD (pH = 7.4): -1.5736848
• Log P: 1.5719008
• Molar Refractivity: 62.6383 cm^3
• Polarizability: 24.148586 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.525

Product Information

• Purity: 95%