ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C21H19F3N2O7S — CID 87627026

IUPACethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCOC(=O)C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H19F3N2O7S/c1-2-31-19(27)18-14-9-6-10-16(33-34(29,30)21(22,23)24)17(14)15-11-25(18)20(28)26(15)32-12-13-7-4-3-5-8-13/h3-10,15,18H,2,11-12H2,1H3
InChIKeyLVBOFBQONAASGD-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.44
Rot. Bonds7

About ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 87627026) has the molecular formula C21H19F3N2O7S and a molecular weight of 500.45 g/mol. Its IUPAC name is ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
PubChem CID87627026
Molecular FormulaC21H19F3N2O7S
Molecular Weight500.45 g/mol
Exact Mass500.09
IUPAC Nameethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCOC(=O)C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H19F3N2O7S/c1-2-31-19(27)18-14-9-6-10-16(33-34(29,30)21(22,23)24)17(14)15-11-25(18)20(28)26(15)32-12-13-7-4-3-5-8-13/h3-10,15,18H,2,11-12H2,1H3
InChIKeyLVBOFBQONAASGD-UHFFFAOYSA-N
XLogP3.44
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 87627026) is ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is CCOC(=O)C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is LVBOFBQONAASGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O7S/c1-2-31-19(27)18-14-9-6-10-16(33-34(29,30)21(22,23)24)17(14)15-11-25(18)20(28)26(15)32-12-13-7-4-3-5-8-13/h3-10,15,18H,2,11-12H2,1H3.
What are the key properties of ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 500.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 87627026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).