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

• ChemBase ID: 263915
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C(=O)(N1CC2NCC2CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2C(C1)NC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h8-9,12H,4-7H2,1-3H3
• InChIKey: VGJOEEIXDPWTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 928754-14-7
• MDL Number: MFCD09056864
• PubChem SID: 164319825
• PubChem CID: 43810891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5287504
• LogD (pH = 7.4): -1.6975602
• 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%; 97%