1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 307875
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-2-10-3-5-11(6-4-10)8-15-9-12(14(17)18)7-13(15)16/h3-6,12H,2,7-9H2,1H3,(H,17,18)
• InChIKey: YLEUWWPOJSSBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-ethylbenzyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 824981-40-0
• MDL Number: MFCD06623271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3962406
• LogD (pH = 7.4): -1.3212391
• Log P: 1.705182
• Molar Refractivity: 67.4953 cm^3
• Polarizability: 25.983265 Å^3
• Polar Surface Area: 57.61 Å^2