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

• ChemBase ID: 219193
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CCOC)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COCCN1C(=O)C[C@H]([C@@H]1c1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C15H19NO5/c1-20-7-6-16-13(17)9-12(15(18)19)14(16)10-4-3-5-11(8-10)21-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
• InChIKey: ZUMXXOQYNDBPBQ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-(2-methoxyethyl)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-(2-methoxyethyl)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 164275103
• PubChem CID: 16409108

CALCULATED PROPERTIES

• Acid pKa: 4.1005116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8109432
• LogD (pH = 7.4): -2.4963057
• Log P: 0.60231215
• Molar Refractivity: 75.03 cm^3
• Polarizability: 29.323807 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds