1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 262824
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C1(=O)N(c2cc(c(cc2)C)C)CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H15NO3/c1-8-3-4-10(7-9(8)2)14-6-5-11(12(14)15)13(16)17/h3-4,7,11H,5-6H2,1-2H3,(H,16,17)
• InChIKey: XDTJOZZZMUUAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09815095
• PubChem SID: 164318734
• PubChem CID: 24275212

CALCULATED PROPERTIES

• Acid pKa: 4.2391853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7818743
• LogD (pH = 7.4): -0.94286734
• Log P: 2.063547
• Molar Refractivity: 63.3063 cm^3
• Polarizability: 24.063833 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%