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

• ChemBase ID: 19322
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CCOC)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COCCN1C(=O)C[C@H]([C@@H]1c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C15H19NO5/c1-20-8-7-16-13(17)9-11(15(18)19)14(16)10-5-3-4-6-12(10)21-2/h3-6,11,14H,7-9H2,1-2H3,(H,18,19)/t11-,14+/m1/s1
• InChIKey: DJPGOIQXHFUCBE-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688043
• PubChem SID: 160982629
• PubChem CID: 18525443

CALCULATED PROPERTIES

• Acid pKa: 4.1025605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80898815
• LogD (pH = 7.4): -2.495016
• Log P: 0.60231215
• Molar Refractivity: 75.03 cm^3
• Polarizability: 29.324032 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false