tert-butyl 3-(trifluoromethanesulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

• ChemBase ID: 288016
• Molecular Formular: C13H18F3NO5S
• Molecular Mass: 357.3459296
• Monoisotopic Mass: 357.08577834
• SMILES: O=S(=O)(OC1=CC2CCC(N2C(=O)OC(C)(C)C)C1)C(F)(F)F
• Canonical SMILES: O=C(N1C2CCC1C=C(C2)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C13H18F3NO5S/c1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22-23(19,20)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3
• InChIKey: CJDKVEWDWXIBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(trifluoromethanesulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• IUPAC Traditional name: tert-butyl 3-(trifluoromethanesulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• Synonyms: 8-Boc-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-ene

Database IDs

• CAS Number: 185099-68-7
• PubChem SID: 180673547
• PubChem CID: 22648094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8747256
• LogD (pH = 7.4): 2.8747256
• Log P: 2.8747256
• Molar Refractivity: 74.8801 cm^3
• Polarizability: 29.405952 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%