2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid

C11H12F3NO7S — CID 126650142

IUPAC2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC2CCC1N2C(=O)O
InChIInChI=1S/C11H12F3NO7S/c1-21-9(16)8-6-3-2-5(15(6)10(17)18)4-7(8)22-23(19,20)11(12,13)14/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyZIMPYMFPTHOPKF-UHFFFAOYSA-N
MW359.28 g/mol
LogP1.19
Rot. Bonds3

About 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid

2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid (PubChem CID 126650142) has the molecular formula C11H12F3NO7S and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
PubChem CID126650142
Molecular FormulaC11H12F3NO7S
Molecular Weight359.28 g/mol
Exact Mass359.03
IUPAC Name2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC2CCC1N2C(=O)O
InChIInChI=1S/C11H12F3NO7S/c1-21-9(16)8-6-3-2-5(15(6)10(17)18)4-7(8)22-23(19,20)11(12,13)14/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyZIMPYMFPTHOPKF-UHFFFAOYSA-N
XLogP1.19
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
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 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid (CID 126650142) is 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC2CCC1N2C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The InChIKey is ZIMPYMFPTHOPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO7S/c1-21-9(16)8-6-3-2-5(15(6)10(17)18)4-7(8)22-23(19,20)11(12,13)14/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid has a molecular weight of 359.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid is sourced from PubChem (CID 126650142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).