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

• ChemBase ID: 19321
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CC)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCN1C(=O)C[C@H]([C@@H]1c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-3-15-12(16)8-10(14(17)18)13(15)9-6-4-5-7-11(9)19-2/h4-7,10,13H,3,8H2,1-2H3,(H,17,18)/t10-,13+/m1/s1
• InChIKey: PSLRPQJJKWEIQG-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-ethyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-ethyl-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-Ethyl-2-(2-methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08277074
• PubChem SID: 160982628
• PubChem CID: 7144627

CALCULATED PROPERTIES

• Acid pKa: 4.1425514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36710355
• LogD (pH = 7.4): -2.065615
• Log P: 1.0060956
• Molar Refractivity: 68.7351 cm^3
• Polarizability: 26.763123 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false