4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 278534
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)COc1ccccc1
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)COc1ccccc1
• InChI: InChI=1S/C13H15NO5/c15-9-6-11(13(17)18)14(7-9)12(16)8-19-10-4-2-1-3-5-10/h1-5,9,11,15H,6-8H2,(H,17,18)
• InChIKey: QJDOKHSEVVYVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12444906
• PubChem SID: 164334444
• PubChem CID: 43184306

CALCULATED PROPERTIES

• Acid pKa: 3.5435882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0677252
• LogD (pH = 7.4): -3.4798975
• Log P: -0.117993176
• Molar Refractivity: 64.9102 cm^3
• Polarizability: 25.60518 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.936

Product Information

• Purity: 95%