tert-butyl (3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate

• ChemBase ID: 50522
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: [C@H]12[C@H](CN(C1)C(=O)OC(C)(C)C)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](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/t8-,9+
• InChIKey: FYUVLZRRIRGSTE-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 250275-15-1
• MDL Number: MFCD04116224
• PubChem SID: 162055285
• PubChem CID: 1514452

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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H20N2O2

DETAILS

Sigma Aldrich - ADE000058

Other Notes
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