1-(naphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 71695
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: N1(CC(CC1=O)C(=O)O)c1ccc2c(c1)cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H13NO3/c17-14-8-12(15(18)19)9-16(14)13-6-5-10-3-1-2-4-11(10)7-13/h1-7,12H,8-9H2,(H,18,19)
• InChIKey: FVBSOAINVQLYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(naphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Naphthyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(naphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162103681
• PubChem CID: 10286018

CALCULATED PROPERTIES

• Log P: 1.670154
• Molar Refractivity: 69.4683 cm^3
• Polarizability: 28.011145 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.287791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4341742
• LogD (pH = 7.4): -1.301695

PROPERTIES

Safety Information

• Storage Warning: IRRITANT