ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C14H13F3N2O7S — CID 87626954

IUPACethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCOC(=O)[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@H]2CN1C(=O)N2O
InChIInChI=1S/C14H13F3N2O7S/c1-2-25-12(20)11-8-4-3-7(26-27(23,24)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)22/h3-5,10-11,22H,2,6H2,1H3/t10-,11-/m1/s1
InChIKeyXQUZLQQTIYXOGF-GHMZBOCLSA-N
MW410.33 g/mol
LogP1.70
Rot. Bonds4

About ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 87626954) has the molecular formula C14H13F3N2O7S and a molecular weight of 410.33 g/mol. Its IUPAC name is ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
PubChem CID87626954
Molecular FormulaC14H13F3N2O7S
Molecular Weight410.33 g/mol
Exact Mass410.04
IUPAC Nameethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCOC(=O)[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@H]2CN1C(=O)N2O
InChIInChI=1S/C14H13F3N2O7S/c1-2-25-12(20)11-8-4-3-7(26-27(23,24)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)22/h3-5,10-11,22H,2,6H2,1H3/t10-,11-/m1/s1
InChIKeyXQUZLQQTIYXOGF-GHMZBOCLSA-N
XLogP1.70
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 87626954) is ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is CCOC(=O)[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@H]2CN1C(=O)N2O.
What is the InChIKey of ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is XQUZLQQTIYXOGF-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H13F3N2O7S/c1-2-25-12(20)11-8-4-3-7(26-27(23,24)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)22/h3-5,10-11,22H,2,6H2,1H3/t10-,11-/m1/s1.
What are the key properties of ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 410.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 87626954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).