(3aR,6aS)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 309230
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CNC2)C
• Canonical SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)CNC2
• InChI: InChI=1S/C7H10N2O2/c1-9-6(10)4-2-8-3-5(4)7(9)11/h4-5,8H,2-3H2,1H3/t4-,5+
• InChIKey: QORSINSMFQKJDX-SYDPRGILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-2-methyl-tetrahydro-3aH-pyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: rac-(3aR,6aS)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

Database IDs

• CAS Number: 1256643-48-7
• MDL Number: MFCD18381904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.625388
• LogD (pH = 7.4): -4.0093956
• Log P: -1.4010895
• Molar Refractivity: 38.0473 cm^3
• Polarizability: 15.029649 Å^3
• Polar Surface Area: 49.41 Å^2