1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 262823
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(=O)N(CCC1C(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H13NO3/c1-8-2-4-9(5-3-8)13-7-6-10(11(13)14)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
• InChIKey: BQAYIKBVMPQAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03932870
• PubChem SID: 164318733
• PubChem CID: 3362315

CALCULATED PROPERTIES

• Acid pKa: 4.1326165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16747293
• LogD (pH = 7.4): -1.5280265
• Log P: 1.5501255
• Molar Refractivity: 58.2651 cm^3
• Polarizability: 22.305017 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%