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

• ChemBase ID: 282824
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C(=O)(N1C2CCC1CNC2)OC(C)(C)C
• Canonical SMILES: O=C(N1C2CNCC1CC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h8-9,12H,4-7H2,1-3H3
• InChIKey: HNINFCBLGHCFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate; 8-BOC-3,8-DIAZA-BICYCLO[3.2.1]OCTANE

Database IDs

• CAS Number: 149771-44-8
• MDL Number: MFCD04115137; MFCD17016708
• PubChem SID: 180668355
• PubChem CID: 15740908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.323107
• LogD (pH = 7.4): 0.40787956
• 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

Physical Property

• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%; 95+%; 98%