tert-butyl 3,7-diazabicyclo[4.2.0]octane-3-carboxylate

• ChemBase ID: 264406
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C(=O)(N1CC2C(NC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2C(C1)CN2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-4-9-8(7-13)6-12-9/h8-9,12H,4-7H2,1-3H3
• InChIKey: TUIAJQPTVCSWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,7-diazabicyclo[4.2.0]octane-3-carboxylate
• IUPAC Traditional name: tert-butyl 3,7-diazabicyclo[4.2.0]octane-3-carboxylate
• Synonyms: tert-butyl 3,7-diazabicyclo[4.2.0]octane-3-carboxylate

Database IDs

• MDL Number: MFCD08234914
• PubChem SID: 164320316
• PubChem CID: 43810893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6769495
• LogD (pH = 7.4): -2.26976
• Log P: 0.55637395
• Molar Refractivity: 57.5679 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): 1.507

Product Information

• Purity: 95%