ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

C15H16F3NO3S — CID 66934176

IUPACethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2sc3c(c2CC1)C(=O)C[C@@H]3C(F)(F)F
InChIInChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-5-3-8-11(4-6-19)23-13-9(15(16,17)18)7-10(20)12(8)13/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyCTVYXIJWWHIZED-VIFPVBQESA-N
MW347.36 g/mol
LogP3.54
Rot. Bonds1

About ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (PubChem CID 66934176) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
PubChem CID66934176
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Nameethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2sc3c(c2CC1)C(=O)C[C@@H]3C(F)(F)F
InChIInChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-5-3-8-11(4-6-19)23-13-9(15(16,17)18)7-10(20)12(8)13/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyCTVYXIJWWHIZED-VIFPVBQESA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The IUPAC name of ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (CID 66934176) is ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.
What is the SMILES notation for ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The canonical SMILES for ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is CCOC(=O)N1CCc2sc3c(c2CC1)C(=O)C[C@@H]3C(F)(F)F.
What is the InChIKey of ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The InChIKey is CTVYXIJWWHIZED-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-5-3-8-11(4-6-19)23-13-9(15(16,17)18)7-10(20)12(8)13/h9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate has a molecular weight of 347.36 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is sourced from PubChem (CID 66934176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).