tert-butyl 5-benzyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate

• ChemBase ID: 112980
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)OC(C)(C)C)CC2C(C1)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C(N1CC2C(C1)CN(C2)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-15-10-19(11-16(15)13-20)9-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
• InChIKey: WUEVXPVJRUPJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-benzyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-benzyl-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
• Synonyms: tert-butyl 5-benzyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate

Database IDs

• CAS Number: 186202-73-3
• PubChem SID: 162098326
• PubChem CID: 4171147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8654926
• LogD (pH = 7.4): 0.6723945
• Log P: 2.3876107
• Molar Refractivity: 87.9106 cm^3
• Polarizability: 34.394497 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >97%