3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid

C9H10F3NO5S — CID 90767853

IUPAC3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
SMILESO=C(O)N1CC2C=C(OS(=O)(=O)C(F)(F)F)CC1C2
InChIInChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-7-2-5-1-6(3-7)13(4-5)8(14)15/h2,5-6H,1,3-4H2,(H,14,15)
InChIKeyIKMMOYNRULEJCL-UHFFFAOYSA-N
MW301.24 g/mol
LogP1.51
Rot. Bonds2

About 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid

3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid (PubChem CID 90767853) has the molecular formula C9H10F3NO5S and a molecular weight of 301.24 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
PubChem CID90767853
Molecular FormulaC9H10F3NO5S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
SMILESO=C(O)N1CC2C=C(OS(=O)(=O)C(F)(F)F)CC1C2
InChIInChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-7-2-5-1-6(3-7)13(4-5)8(14)15/h2,5-6H,1,3-4H2,(H,14,15)
InChIKeyIKMMOYNRULEJCL-UHFFFAOYSA-N
XLogP1.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
CID 150600515
4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1,2-dicarboxylic acid
CID 123636416
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate
CID 159152847
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
CID 129064247
tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 118174501
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
CID 155087969

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid (CID 90767853) is 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid is O=C(O)N1CC2C=C(OS(=O)(=O)C(F)(F)F)CC1C2.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid?
The InChIKey is IKMMOYNRULEJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-7-2-5-1-6(3-7)13(4-5)8(14)15/h2,5-6H,1,3-4H2,(H,14,15).
What are the key properties of 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid?
3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid has a molecular weight of 301.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid is sourced from PubChem (CID 90767853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).