tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate

C14H16F3NO7S — CID 121433065

IUPACtert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C14H16F3NO7S/c1-13(2,3)24-12(20)18-5-4-9-8(7-18)10(6-11(19)23-9)25-26(21,22)14(15,16)17/h6H,4-5,7H2,1-3H3
InChIKeyMJASQDKGSFMRLJ-UHFFFAOYSA-N
MW399.34 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate

tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate (PubChem CID 121433065) has the molecular formula C14H16F3NO7S and a molecular weight of 399.34 g/mol. Its IUPAC name is tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate
PubChem CID121433065
Molecular FormulaC14H16F3NO7S
Molecular Weight399.34 g/mol
Exact Mass399.06
IUPAC Nametert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C14H16F3NO7S/c1-13(2,3)24-12(20)18-5-4-9-8(7-18)10(6-11(19)23-9)25-26(21,22)14(15,16)17/h6H,4-5,7H2,1-3H3
InChIKeyMJASQDKGSFMRLJ-UHFFFAOYSA-N
XLogP2.16
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate (CID 121433065) is tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate?
The InChIKey is MJASQDKGSFMRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO7S/c1-13(2,3)24-12(20)18-5-4-9-8(7-18)10(6-11(19)23-9)25-26(21,22)14(15,16)17/h6H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate?
tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate has a molecular weight of 399.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrano[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 121433065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).