methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

C14H14F3NO5S — CID 176565701

IUPACmethyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc(C2CC2)nc1C1CC1
InChIInChI=1S/C14H14F3NO5S/c1-22-13(19)11-10(23-24(20,21)14(15,16)17)6-9(7-2-3-7)18-12(11)8-4-5-8/h6-8H,2-5H2,1H3
InChIKeyOFHAYBFKMKUQMD-UHFFFAOYSA-N
MW365.33 g/mol
LogP2.85
Rot. Bonds5

About methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (PubChem CID 176565701) has the molecular formula C14H14F3NO5S and a molecular weight of 365.33 g/mol. Its IUPAC name is methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
PubChem CID176565701
Molecular FormulaC14H14F3NO5S
Molecular Weight365.33 g/mol
Exact Mass365.05
IUPAC Namemethyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc(C2CC2)nc1C1CC1
InChIInChI=1S/C14H14F3NO5S/c1-22-13(19)11-10(23-24(20,21)14(15,16)17)6-9(7-2-3-7)18-12(11)8-4-5-8/h6-8H,2-5H2,1H3
InChIKeyOFHAYBFKMKUQMD-UHFFFAOYSA-N
XLogP2.85
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (CID 176565701) is methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc(C2CC2)nc1C1CC1.
What is the InChIKey of methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The InChIKey is OFHAYBFKMKUQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO5S/c1-22-13(19)11-10(23-24(20,21)14(15,16)17)6-9(7-2-3-7)18-12(11)8-4-5-8/h6-8H,2-5H2,1H3.
What are the key properties of methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate has a molecular weight of 365.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is sourced from PubChem (CID 176565701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).