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

• ChemBase ID: 309202
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: N1C(=O)[C@@H]2[C@H](C1=O)CNC2
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C6H8N2O2/c9-5-3-1-7-2-4(3)6(10)8-5/h3-4,7H,1-2H2,(H,8,9,10)/t3-,4+
• InChIKey: TXVCGCJYCUKMIM-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 866319-07-5
• MDL Number: MFCD18381902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.848735
• LogD (pH = 7.4): -4.2284684
• Log P: -2.4283376
• Molar Refractivity: 33.1506 cm^3
• Polarizability: 13.206927 Å^3
• Polar Surface Area: 58.2 Å^2