ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate

C15H16F3NO3S — CID 66934141

IUPACethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
SMILESCCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)c3c2[C@@H](CC3)C1
InChIInChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-6-5-10-11-8(7-19)3-4-9(11)12(23-10)13(20)15(16,17)18/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyZGRVUQOCFQTUOY-QMMMGPOBSA-N
MW347.36 g/mol
LogP3.54
Rot. Bonds2

About ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate

ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate (PubChem CID 66934141) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
PubChem CID66934141
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Nameethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
SMILESCCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)c3c2[C@@H](CC3)C1
InChIInChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-6-5-10-11-8(7-19)3-4-9(11)12(23-10)13(20)15(16,17)18/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyZGRVUQOCFQTUOY-QMMMGPOBSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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 (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate?
The IUPAC name of ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate (CID 66934141) is ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate.
What is the SMILES notation for ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate?
The canonical SMILES for ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate is CCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)c3c2[C@@H](CC3)C1.
What is the InChIKey of ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate?
The InChIKey is ZGRVUQOCFQTUOY-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-6-5-10-11-8(7-19)3-4-9(11)12(23-10)13(20)15(16,17)18/h8H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate?
ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate has a molecular weight of 347.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate is sourced from PubChem (CID 66934141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).