(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione

• ChemBase ID: 799429
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1(C(=O)[C@@H]([C@H](C1=O)O)O)Cc1ccccc1
• Canonical SMILES: O[C@H]1C(=O)N(C(=O)[C@@H]1O)Cc1ccccc1
• InChI: InChI=1S/C11H11NO4/c13-8-9(14)11(16)12(10(8)15)6-7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2/t8-,9-/m1/s1
• InChIKey: IZBMPGFJNIDMRR-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
• IUPAC Traditional name: (3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
• Synonyms: (3R,4R)-1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione

Database IDs

• CAS Number: 75172-31-5

CALCULATED PROPERTIES

• Acid pKa: 11.159136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47564024
• LogD (pH = 7.4): -0.47571486
• Log P: -0.4756393
• Molar Refractivity: 54.4671 cm^3
• Polarizability: 21.39548 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%