ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate

C18H26F3NO5SSi — CID 134957184

IUPACethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(OS(=O)(=O)C(F)(F)F)c2[Si](C)(C)C)CC1
InChIInChI=1S/C18H26F3NO5SSi/c1-5-26-17(23)13-9-11-22(12-10-13)14-7-6-8-15(16(14)29(2,3)4)27-28(24,25)18(19,20)21/h6-8,13H,5,9-12H2,1-4H3
InChIKeyUNXMKQGAFCPDNF-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.24
Rot. Bonds6

About ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate

ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate (PubChem CID 134957184) has the molecular formula C18H26F3NO5SSi and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
PubChem CID134957184
Molecular FormulaC18H26F3NO5SSi
Molecular Weight453.56 g/mol
Exact Mass453.13
IUPAC Nameethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(OS(=O)(=O)C(F)(F)F)c2[Si](C)(C)C)CC1
InChIInChI=1S/C18H26F3NO5SSi/c1-5-26-17(23)13-9-11-22(12-10-13)14-7-6-8-15(16(14)29(2,3)4)27-28(24,25)18(19,20)21/h6-8,13H,5,9-12H2,1-4H3
InChIKeyUNXMKQGAFCPDNF-UHFFFAOYSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
CID 172543076
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
CID 169354870
ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate
CID 7211751
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
benzyl 4-(4-ethoxycarbonylpiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 175962179
ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
CID 86626495
ethyl 1-(3-ethyl-4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143566802
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate (CID 134957184) is ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(OS(=O)(=O)C(F)(F)F)c2[Si](C)(C)C)CC1.
What is the InChIKey of ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate?
The InChIKey is UNXMKQGAFCPDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO5SSi/c1-5-26-17(23)13-9-11-22(12-10-13)14-7-6-8-15(16(14)29(2,3)4)27-28(24,25)18(19,20)21/h6-8,13H,5,9-12H2,1-4H3.
What are the key properties of ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate?
ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate is sourced from PubChem (CID 134957184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).