methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate

C16H16F3N3O5S — CID 86670562

IUPACmethyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3)nc2c1
InChIInChI=1S/C16H16F3N3O5S/c1-26-15(23)10-5-6-11-12(9-10)20-13(22-7-3-2-4-8-22)14(21-11)27-28(24,25)16(17,18)19/h5-6,9H,2-4,7-8H2,1H3
InChIKeyYZKACKDNVJCZML-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.64
Rot. Bonds4

About methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate

methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate (PubChem CID 86670562) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
PubChem CID86670562
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Namemethyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3)nc2c1
InChIInChI=1S/C16H16F3N3O5S/c1-26-15(23)10-5-6-11-12(9-10)20-13(22-7-3-2-4-8-22)14(21-11)27-28(24,25)16(17,18)19/h5-6,9H,2-4,7-8H2,1H3
InChIKeyYZKACKDNVJCZML-UHFFFAOYSA-N
XLogP2.64
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
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 methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate?
The IUPAC name of methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate (CID 86670562) is methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3)nc2c1.
What is the InChIKey of methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate?
The InChIKey is YZKACKDNVJCZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c1-26-15(23)10-5-6-11-12(9-10)20-13(22-7-3-2-4-8-22)14(21-11)27-28(24,25)16(17,18)19/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate?
methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate has a molecular weight of 419.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate is sourced from PubChem (CID 86670562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).