CAS 138647-49-1|tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate|1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl-trifluoromethanesulfonate|tert-butyl 4-(tri...

General Information

Structure

Molecular Formula

C₁₁H₁₆F₃NO₅S

Molecular Mass

331.3086496

Exact Mass

331.07012828

Charge

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

Canonic Smiles

O=C(N1CCC(=CC1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C

Isomeric Smiles

C1C=C(CCN1C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.3493938

LogD (pH = 7.4)

2.3493938

Log P

2.3493938

Molar Refractivity

67.9987

Polarizability

26.508759

Polar Surface Area

72.91

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl-trifluoromethanesulfonatetert-butyl 4-[(trifluoromethyl)sulfonyloxy]-5,6-dihydropyridine-1(2H)-carboxylatetert-Butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylate4-Trifluoromethanesulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester

IUPAC Traditional name

tert-butyl 4-(trifluoromethanesulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID