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

• ChemBase ID: 19327
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CCOC)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COCCN1C(=O)C[C@H]([C@@H]1c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C16H21NO6/c1-21-7-6-17-14(18)9-11(16(19)20)15(17)10-4-5-12(22-2)13(8-10)23-3/h4-5,8,11,15H,6-7,9H2,1-3H3,(H,19,20)/t11-,15+/m1/s1
• InChIKey: UXAHIECSCRQIBJ-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08448724
• PubChem SID: 160982634
• PubChem CID: 16762489

CALCULATED PROPERTIES

• Acid pKa: 3.9498734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1130233
• LogD (pH = 7.4): -2.7424715
• Log P: 0.44464087
• Molar Refractivity: 81.4932 cm^3
• Polarizability: 31.873833 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false