tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 68562
• Molecular Formular: C11H16F3NO5S
• Molecular Mass: 331.3086496
• Monoisotopic Mass: 331.07012828
• SMILES: C1C=C(CCN1C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(=CC1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4H,5-7H2,1-3H3
• InChIKey: WUBVEMGCQRSBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(trifluoromethanesulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl-trifluoromethanesulfonate; tert-Butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylate; 4-Trifluoromethanesulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester; tert-butyl 4-[(trifluoromethyl)sulfonyloxy]-5,6-dihydropyridine-1(2H)-carboxylate

Database IDs

• CAS Number: 138647-49-1
• MDL Number: MFCD09997858
• PubChem SID: 162034293
• PubChem CID: 10991161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3493938
• LogD (pH = 7.4): 2.3493938
• Log P: 2.3493938
• Molar Refractivity: 67.9987 cm^3
• Polarizability: 26.508759 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 97%