methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate

C17H15F3N2O5S — CID 59418746

IUPACmethyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O5S/c1-26-16(23)15-14(27-28(24,25)17(18,19)20)7-6-12(22-15)11-5-4-10-3-2-8-21-13(10)9-11/h4-7,9,21H,2-3,8H2,1H3
InChIKeyVJYKNXIIPLUFPT-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.12
Rot. Bonds4

About methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate

methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate (PubChem CID 59418746) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
PubChem CID59418746
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Namemethyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O5S/c1-26-16(23)15-14(27-28(24,25)17(18,19)20)7-6-12(22-15)11-5-4-10-3-2-8-21-13(10)9-11/h4-7,9,21H,2-3,8H2,1H3
InChIKeyVJYKNXIIPLUFPT-UHFFFAOYSA-N
XLogP3.12
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate (CID 59418746) is methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The InChIKey is VJYKNXIIPLUFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-26-16(23)15-14(27-28(24,25)17(18,19)20)7-6-12(22-15)11-5-4-10-3-2-8-21-13(10)9-11/h4-7,9,21H,2-3,8H2,1H3.
What are the key properties of methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,2,3,4-tetrahydroquinolin-7-yl)-3-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate is sourced from PubChem (CID 59418746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).