2-(trimethylsilyl)ethyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 294658
• Molecular Formular: C12H20F3NO5SSi
• Molecular Mass: 375.4366096
• Monoisotopic Mass: 375.07835494
• SMILES: O=C(N1CCC(=CC1)OS(=O)(=O)C(F)(F)F)OCC[Si](C)(C)C
• Canonical SMILES: O=C(N1CCC(=CC1)OS(=O)(=O)C(F)(F)F)OCC[Si](C)(C)C
• InChI: InChI=1S/C12H20F3NO5SSi/c1-23(2,3)9-8-20-11(17)16-6-4-10(5-7-16)21-22(18,19)12(13,14)15/h4H,5-9H2,1-3H3
• InChIKey: UOCDXNSBOHQLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethylsilyl)ethyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: 2-(trimethylsilyl)ethyl 4-(trifluoromethanesulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: 2-(Trimethylsilyl)ethyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylate

Database IDs

• CAS Number: 375854-77-6
• MDL Number: MFCD16039327
• PubChem SID: 180680189
• PubChem CID: 60114393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8688
• LogD (pH = 7.4): 2.8688
• Log P: 2.8688
• Molar Refractivity: 74.6237 cm^3
• Polarizability: 31.22456 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%