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138647-49-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:68562 http://www.chembase.cn/molecule-68562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
138647-49-1
MDL Number
MFCD09997858
PubChem SID
162034293
PubChem CID
10991161

CALCULATED PROPERTIES

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 cm3
Polarizability 26.508759 Å3 Polar Surface Area 72.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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