tert-butyl 3,6-diazabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 293225
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: O=C(N1CC2NC2C1)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2C(C1)N2)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-4-6-7(5-11)10-6/h6-7,10H,4-5H2,1-3H3
• InChIKey: NESJIKNHKZMHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: tert-butyl 3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: tert-Butyl 3,6-diazabicyclo[3.1.0]hexane-3-carboxylate

Database IDs

• CAS Number: 1262407-18-0
• MDL Number: MFCD18909272
• PubChem SID: 180678756
• PubChem CID: 71627128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12628947
• LogD (pH = 7.4): 0.4849334
• Log P: 0.50239545
• Molar Refractivity: 47.8153 cm^3
• Polarizability: 19.298449 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%