3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid

C15H14F3N3O6S — CID 88880285

IUPAC3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
SMILESCC1COCCN1c1nc2cc(C(=O)O)ccc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O6S/c1-8-7-26-5-4-21(8)12-13(27-28(24,25)15(16,17)18)20-10-3-2-9(14(22)23)6-11(10)19-12/h2-3,6,8H,4-5,7H2,1H3,(H,22,23)
InChIKeyLXNMZBOXZRCCGJ-UHFFFAOYSA-N
MW421.35 g/mol
LogP1.78
Rot. Bonds4

About 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid

3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid (PubChem CID 88880285) has the molecular formula C15H14F3N3O6S and a molecular weight of 421.35 g/mol. Its IUPAC name is 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
PubChem CID88880285
Molecular FormulaC15H14F3N3O6S
Molecular Weight421.35 g/mol
Exact Mass421.06
IUPAC Name3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
SMILESCC1COCCN1c1nc2cc(C(=O)O)ccc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O6S/c1-8-7-26-5-4-21(8)12-13(27-28(24,25)15(16,17)18)20-10-3-2-9(14(22)23)6-11(10)19-12/h2-3,6,8H,4-5,7H2,1H3,(H,22,23)
InChIKeyLXNMZBOXZRCCGJ-UHFFFAOYSA-N
XLogP1.78
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid (CID 88880285) is 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid is CC1COCCN1c1nc2cc(C(=O)O)ccc2nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid?
The InChIKey is LXNMZBOXZRCCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O6S/c1-8-7-26-5-4-21(8)12-13(27-28(24,25)15(16,17)18)20-10-3-2-9(14(22)23)6-11(10)19-12/h2-3,6,8H,4-5,7H2,1H3,(H,22,23).
What are the key properties of 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid?
3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid has a molecular weight of 421.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 88880285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).