(2R,3R)-1-(2-methoxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 31523
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CCOC)c1ccccc1)C(=O)O
• Canonical SMILES: COCCN1C(=O)C[C@H]([C@@H]1c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-19-8-7-15-12(16)9-11(14(17)18)13(15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,17,18)/t11-,13+/m1/s1
• InChIKey: LWLDIFNJOLYNQS-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-(2-methoxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-(2-methoxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-(2-Methoxy-ethyl)-5-oxo-2-phenyl-pyrrolidine-3-carboxylic acid; (2R,3R)-1-(2-methoxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08690203
• PubChem SID: 160994830
• PubChem CID: 6485999

CALCULATED PROPERTIES

• Acid pKa: 4.309138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45601234
• LogD (pH = 7.4): -2.1963387
• Log P: 0.7599834
• Molar Refractivity: 68.5668 cm^3
• Polarizability: 26.77925 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