methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

C17H14F3NO8S — CID 170700107

IUPACmethyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cn(CCOC(=O)c2ccccc2)c(=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14F3NO8S/c1-27-16(24)12-10-21(7-8-28-15(23)11-5-3-2-4-6-11)14(22)9-13(12)29-30(25,26)17(18,19)20/h2-6,9-10H,7-8H2,1H3
InChIKeyOOZNGKZGEVWXTA-UHFFFAOYSA-N
MW449.36 g/mol
LogP1.72
Rot. Bonds7

About methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (PubChem CID 170700107) has the molecular formula C17H14F3NO8S and a molecular weight of 449.36 g/mol. Its IUPAC name is methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
PubChem CID170700107
Molecular FormulaC17H14F3NO8S
Molecular Weight449.36 g/mol
Exact Mass449.04
IUPAC Namemethyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cn(CCOC(=O)c2ccccc2)c(=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14F3NO8S/c1-27-16(24)12-10-21(7-8-28-15(23)11-5-3-2-4-6-11)14(22)9-13(12)29-30(25,26)17(18,19)20/h2-6,9-10H,7-8H2,1H3
InChIKeyOOZNGKZGEVWXTA-UHFFFAOYSA-N
XLogP1.72
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 169321490
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
CID 54222124
8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021
2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate
CID 146309636
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092
azane;2-methoxyethyl benzoate
CID 174560204

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The IUPAC name of methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (CID 170700107) is methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is COC(=O)c1cn(CCOC(=O)c2ccccc2)c(=O)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The InChIKey is OOZNGKZGEVWXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO8S/c1-27-16(24)12-10-21(7-8-28-15(23)11-5-3-2-4-6-11)14(22)9-13(12)29-30(25,26)17(18,19)20/h2-6,9-10H,7-8H2,1H3.
What are the key properties of methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate has a molecular weight of 449.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is sourced from PubChem (CID 170700107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).