ethyl (3as,6ar)-2,5-dibenzyl-6a-phenyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase ID: 54981
• Molecular Formular: C29H32N2O2
• Molecular Mass: 440.57658
• Monoisotopic Mass: 440.24637827
• SMILES: N1(C[C@@]2([C@](C1)(CN(C2)Cc1ccccc1)C(=O)OCC)c1ccccc1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)[C@]12CN(C[C@@]2(CN(C1)Cc1ccccc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H32N2O2/c1-2-33-27(32)29-22-30(18-24-12-6-3-7-13-24)20-28(29,26-16-10-5-11-17-26)21-31(23-29)19-25-14-8-4-9-15-25/h3-17H,2,18-23H2,1H3/t28-,29+
• InChIKey: ZIBNXPATEDLEBG-ISILISOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3as,6ar)-2,5-dibenzyl-6a-phenyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC Traditional name: ethyl (3as,6ar)-2,5-dibenzyl-6a-phenyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• Synonyms: (3as,6ar)-Ethyl 2,5-dibenzyl-6a-phenyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

Database IDs

• MDL Number: MFCD19442213
• PubChem SID: 162059744
• PubChem CID: 1516419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21881433
• LogD (pH = 7.4): 2.404536
• Log P: 5.0248404
• Molar Refractivity: 132.8385 cm^3
• Polarizability: 52.185528 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%