methyl 2-{5-benzyl-4,6-dioxo-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl}acetate

• ChemBase ID: 44423
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: N1(C(=O)C2C(C1=O)C(NC2c1ccccc1)CC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)CC1NC(C2C1C(=O)N(C2=O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-28-17(25)12-16-18-19(20(23-16)15-10-6-3-7-11-15)22(27)24(21(18)26)13-14-8-4-2-5-9-14/h2-11,16,18-20,23H,12-13H2,1H3
• InChIKey: WKDOKAJMYXLYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{5-benzyl-4,6-dioxo-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl}acetate
• IUPAC Traditional name: methyl 2-{5-benzyl-4,6-dioxo-3-phenyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl}acetate
• Synonyms: Methyl 2-(5-benzyl-4,6-dioxo-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl)acetate

Database IDs

• MDL Number: MFCD07698600
• PubChem SID: 162049186
• PubChem CID: 18526247

CALCULATED PROPERTIES

• Acid pKa: 16.960016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92305523
• LogD (pH = 7.4): 0.65304524
• Log P: 2.028281
• Molar Refractivity: 102.166 cm^3
• Polarizability: 40.451763 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%