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

• ChemBase ID: 31737
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CCOC)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: COCCN1C(=O)C[C@H]([C@@H]1c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C15H19NO4/c1-10-4-3-5-11(8-10)14-12(15(18)19)9-13(17)16(14)6-7-20-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
• InChIKey: OBQYFNIPAIEUEY-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-(2-methoxyethyl)-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-1-(2-methoxyethyl)-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: (2R,3R)-1-(2-Methoxy-ethyl)-5-oxo-2-m-tolyl-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08690220
• PubChem SID: 160995044
• PubChem CID: 7141991

CALCULATED PROPERTIES

• Acid pKa: 4.394329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13658631
• LogD (pH = 7.4): -1.6189632
• Log P: 1.2734048
• Molar Refractivity: 73.608 cm^3
• Polarizability: 28.537403 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false