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

C17H18F3N3O5S — CID 86670578

IUPACmethyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3C)nc2c1
InChIInChI=1S/C17H18F3N3O5S/c1-10-5-3-4-8-23(10)14-15(28-29(25,26)17(18,19)20)22-12-7-6-11(16(24)27-2)9-13(12)21-14/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyLSOMBEQQIOGHEN-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.02
Rot. Bonds4

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

methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate (PubChem CID 86670578) has the molecular formula C17H18F3N3O5S and a molecular weight of 433.41 g/mol. Its IUPAC name is methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
PubChem CID86670578
Molecular FormulaC17H18F3N3O5S
Molecular Weight433.41 g/mol
Exact Mass433.09
IUPAC Namemethyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3C)nc2c1
InChIInChI=1S/C17H18F3N3O5S/c1-10-5-3-4-8-23(10)14-15(28-29(25,26)17(18,19)20)22-12-7-6-11(16(24)27-2)9-13(12)21-14/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyLSOMBEQQIOGHEN-UHFFFAOYSA-N
XLogP3.02
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.02
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-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate?
The IUPAC name of methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate (CID 86670578) is methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3C)nc2c1.
What is the InChIKey of methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate?
The InChIKey is LSOMBEQQIOGHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5S/c1-10-5-3-4-8-23(10)14-15(28-29(25,26)17(18,19)20)22-12-7-6-11(16(24)27-2)9-13(12)21-14/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate?
methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate has a molecular weight of 433.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate is sourced from PubChem (CID 86670578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).