tert-butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate

• ChemBase ID: 64079
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C12CN(C(CNC1)C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2CC1CNC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8/h8-9,12H,4-7H2,1-3H3
• InChIKey: CSQBUSQTOWHXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate
• Synonyms: tert-Butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate

Database IDs

• CAS Number: 194032-49-0
• MDL Number: MFCD12198752
• PubChem SID: 162029818
• PubChem CID: 53488449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4920754
• LogD (pH = 7.4): -1.3920552
• 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%