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

• ChemBase ID: 64478
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C1NCC2C1CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2C(C1)CNC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h8-9,12H,4-7H2,1-3H3
• InChIKey: FYUVLZRRIRGSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 141449-85-6
• MDL Number: MFCD04115128
• PubChem SID: 162030217
• PubChem CID: 4142526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9603047
• LogD (pH = 7.4): -2.8486147
• Log P: 0.2800896
• Molar Refractivity: 58.0033 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 29 - 31°C
• Hydrophobicity(logP): 1.507

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%