1-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 254691
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H15NO3/c1-2-9-4-3-5-11(6-9)14-8-10(13(16)17)7-12(14)15/h3-6,10H,2,7-8H2,1H3,(H,16,17)
• InChIKey: RBDGGOFJVGYIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444845
• PubChem SID: 164310601
• PubChem CID: 16228282

CALCULATED PROPERTIES

• Acid pKa: 4.3100376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.423513
• LogD (pH = 7.4): -1.3169955
• Log P: 1.6386672
• Molar Refractivity: 62.6603 cm^3
• Polarizability: 24.13853 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%