tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate

• ChemBase ID: 263780
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C(=O)OC(C)(C)C)CC2C1CNCC2
• Canonical SMILES: O=C(N1CC2C1CNCC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-5-12-6-9(8)13/h8-9,12H,4-7H2,1-3H3
• InChIKey: ITVHTQLHEQGQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate
• IUPAC Traditional name: tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate
• Synonyms: tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate

Database IDs

• CAS Number: 848591-80-0
• MDL Number: MFCD09056795
• PubChem SID: 164319690
• PubChem CID: 43810892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4845479
• LogD (pH = 7.4): -1.3473216
• 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

Physical Property

• Hydrophobicity(logP): 1.321

Product Information

• Purity: 95%; 98%