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180691-65-0 | 1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-5-[[(trifluoromethyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester
CAS No: 180691-65-0 Catalog No: AG00228G MDL No:MFCD26391806
Product Description
Catalog Number:
AG00228G
Chemical Name:
1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-5-[[(trifluoromethyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester
CAS Number:
180691-65-0
Molecular Formula:
C11H16F3NO5S
Molecular Weight:
331.3086
MDL Number:
MFCD26391806
IUPAC Name:
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
InChI:
InChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14/h5H,4,6-7H2,1-3H3
InChI Key:
JWIOZKDQPDVJNT-UHFFFAOYSA-N
SMILES:
O=C(N1CCC=C(C1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.07g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.306g/mol
Monoisotopic Mass:
331.07g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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