(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 19326
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CC)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: CCN1C(=O)C[C@H]([C@@H]1c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C15H19NO5/c1-4-16-13(17)8-10(15(18)19)14(16)9-5-6-11(20-2)12(7-9)21-3/h5-7,10,14H,4,8H2,1-3H3,(H,18,19)/t10-,14+/m1/s1
• InChIKey: RWQVSNXKQWMIPT-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: (2R,3R)-2-(3,4-Dimethoxy-phenyl)-1-ethyl-5-oxo-pyrrolidine-3-carboxylic acid; (2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08687601
• PubChem SID: 160982633
• PubChem CID: 16765282

CALCULATED PROPERTIES

• Acid pKa: 3.969114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6907335
• LogD (pH = 7.4): -2.328093
• Log P: 0.8484244
• Molar Refractivity: 75.1983 cm^3
• Polarizability: 29.309414 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false