tert-butyl octahydropyrrolo[3,4-b]pyrrole-5-carboxylate

• ChemBase ID: 66793
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1C2C(CC1)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2C(C1)CCN2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13/h8-9,12H,4-7H2,1-3H3
• InChIKey: NYGXZCRPVBPJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl octahydropyrrolo[3,4-b]pyrrole-5-carboxylate; tert-butyl octahydropyrrolo[2,3-c]pyrrole-5-carboxylate
• IUPAC Traditional name: tert-butyl hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate; tert-butyl hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate
• Synonyms: 5-Boc-hexahydropyrrolo[3,4-b]pyrrole

Database IDs

• CAS Number: 132414-81-4
• MDL Number: MFCD08235016
• PubChem SID: 162032529
• PubChem CID: 22562205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5549123
• LogD (pH = 7.4): -2.1951542
• Log P: 0.6799037
• Molar Refractivity: 57.6643 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%