(2R,3R)-1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 31691
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CC)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCN1C(=O)C[C@H]([C@@H]1c1ccccc1C)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
• InChIKey: UKAGVVHRYCYKJP-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-Ethyl-5-oxo-2-o-tolyl-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07403675
• PubChem SID: 160994998
• PubChem CID: 7141971

CALCULATED PROPERTIES

• Acid pKa: 4.4778776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6169864
• LogD (pH = 7.4): -1.1495955
• Log P: 1.6771883
• Molar Refractivity: 67.3131 cm^3
• Polarizability: 25.983791 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false