[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C13H15F2NO4S — CID 55476354

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)COC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C13H15F2NO4S/c1-13(2,3)20-9(17)7-19-11(18)8-5-4-6-16-10(8)21-12(14)15/h4-6,12H,7H2,1-3H3
InChIKeyWILVDWAAPKEQRT-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.89
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55476354) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55476354
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)COC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C13H15F2NO4S/c1-13(2,3)20-9(17)7-19-11(18)8-5-4-6-16-10(8)21-12(14)15/h4-6,12H,7H2,1-3H3
InChIKeyWILVDWAAPKEQRT-UHFFFAOYSA-N
XLogP2.89
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377637
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490899
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490905
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 11926362
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377529
3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55381287
(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377587
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490894

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55476354) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC(C)(C)OC(=O)COC(=O)c1cccnc1SC(F)F.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is WILVDWAAPKEQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-13(2,3)20-9(17)7-19-11(18)8-5-4-6-16-10(8)21-12(14)15/h4-6,12H,7H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55476354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).