methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

C13H12F3NO6S — CID 169321490

IUPACmethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cn(C23CC(C2)C3)c(=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO6S/c1-22-11(19)8-6-17(12-3-7(4-12)5-12)10(18)2-9(8)23-24(20,21)13(14,15)16/h2,6-7H,3-5H2,1H3
InChIKeyWSVHYRAUVROOPQ-UHFFFAOYSA-N
MW367.30 g/mol
LogP1.37
Rot. Bonds4

About methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (PubChem CID 169321490) has the molecular formula C13H12F3NO6S and a molecular weight of 367.30 g/mol. Its IUPAC name is methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
PubChem CID169321490
Molecular FormulaC13H12F3NO6S
Molecular Weight367.30 g/mol
Exact Mass367.03
IUPAC Namemethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cn(C23CC(C2)C3)c(=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO6S/c1-22-11(19)8-6-17(12-3-7(4-12)5-12)10(18)2-9(8)23-24(20,21)13(14,15)16/h2,6-7H,3-5H2,1H3
InChIKeyWSVHYRAUVROOPQ-UHFFFAOYSA-N
XLogP1.37
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 170700107
methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate
CID 165386651
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378
methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
CID 54222124
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804
methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 176565701
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The IUPAC name of methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (CID 169321490) is methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is COC(=O)c1cn(C23CC(C2)C3)c(=O)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The InChIKey is WSVHYRAUVROOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO6S/c1-22-11(19)8-6-17(12-3-7(4-12)5-12)10(18)2-9(8)23-24(20,21)13(14,15)16/h2,6-7H,3-5H2,1H3.
What are the key properties of methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate has a molecular weight of 367.30 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is sourced from PubChem (CID 169321490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).