ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C11H14F3NO5S — CID 10687771

IUPACethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@H]1CC2
InChIInChI=1S/C11H14F3NO5S/c1-2-19-10(16)15-7-3-5-8(15)9(6-4-7)20-21(17,18)11(12,13)14/h6-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyJBHRUJDJLHMDTA-JGVFFNPUSA-N
MW329.30 g/mol
LogP2.13
Rot. Bonds3

About ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 10687771) has the molecular formula C11H14F3NO5S and a molecular weight of 329.30 g/mol. Its IUPAC name is ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID10687771
Molecular FormulaC11H14F3NO5S
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC Nameethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@H]1CC2
InChIInChI=1S/C11H14F3NO5S/c1-2-19-10(16)15-7-3-5-8(15)9(6-4-7)20-21(17,18)11(12,13)14/h6-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyJBHRUJDJLHMDTA-JGVFFNPUSA-N
XLogP2.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-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 ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 10687771) is ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1[C@@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@H]1CC2.
What is the InChIKey of ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is JBHRUJDJLHMDTA-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H14F3NO5S/c1-2-19-10(16)15-7-3-5-8(15)9(6-4-7)20-21(17,18)11(12,13)14/h6-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 329.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-2-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 10687771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).