tert-butyl (3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate

• ChemBase ID: 309243
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C(=O)OC(C)(C)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-4-8-6-12-7-9(8)13/h8-9,12H,4-7H2,1-3H3/t8-,9+/m0/s1
• InChIKey: OIKZNKIPPFFTKA-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl (3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
• Synonyms: tert-butyl rac-(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate

Database IDs

• CAS Number: 185693-02-1
• MDL Number: MFCD12198661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5540578
• LogD (pH = 7.4): -2.1664932
• Log P: 0.6799037
• Molar Refractivity: 57.6643 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2