5-oxo-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 55903
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCOc1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCOc1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-12-8-10(13(16)17)9-14(12)6-7-18-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,16,17)
• InChIKey: LLDMBHVTPHCTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02625749
• PubChem SID: 162060666
• PubChem CID: 2926676

CALCULATED PROPERTIES

• Acid pKa: 3.918549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92105466
• LogD (pH = 7.4): -2.5371418
• Log P: 0.6667684
• Molar Refractivity: 63.7927 cm^3
• Polarizability: 24.936829 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false