(3aR,6aS)-5-benzyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 43499
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: [C@@H]12[C@@H](C(=O)NC1=O)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O2/c16-12-10-7-15(8-11(10)13(17)14-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17)/t10-,11+
• InChIKey: COFHBZBIKPEYNP-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-benzyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-5-benzyl-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: cis-5-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3-dione; (3AR,6aS)-5-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione; cis-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

Database IDs

• CAS Number: 370879-53-1
• MDL Number: MFCD04116221
• PubChem SID: 162048262
• PubChem CID: 1514449

CALCULATED PROPERTIES

• Acid pKa: 9.911448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7923193
• LogD (pH = 7.4): -1.2849835
• Log P: 0.01800923
• Molar Refractivity: 63.0579 cm^3
• Polarizability: 24.568909 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158 °C; 157-158°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%