tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate

• ChemBase ID: 68097
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C12CN(CC(CC1)N2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2CCC(C1)N2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3
• InChIKey: PSDAEKDIOQXLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• IUPAC Traditional name: tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• Synonyms: 3-Boc-3,8-Diazabicyclo[3.2.1]octane

Database IDs

• CAS Number: 201162-53-0
• MDL Number: MFCD11111771
• PubChem SID: 162033829
• PubChem CID: 21904757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1265562
• LogD (pH = 7.4): -1.2708387
• Log P: 1.0797179
• Molar Refractivity: 57.3253 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+%; 98%