benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate

C17H22F3NO5SSi — CID 122374950

IUPACbenzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H22F3NO5SSi/c1-28(2,3)15-11-21(16(22)25-12-13-7-5-4-6-8-13)10-9-14(15)26-27(23,24)17(18,19)20/h4-8H,9-12H2,1-3H3
InChIKeyQGKRRFLQHRMSAL-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.03
Rot. Bonds5

About benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122374950) has the molecular formula C17H22F3NO5SSi and a molecular weight of 437.51 g/mol. Its IUPAC name is benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122374950
Molecular FormulaC17H22F3NO5SSi
Molecular Weight437.51 g/mol
Exact Mass437.09
IUPAC Namebenzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H22F3NO5SSi/c1-28(2,3)15-11-21(16(22)25-12-13-7-5-4-6-8-13)10-9-14(15)26-27(23,24)17(18,19)20/h4-8H,9-12H2,1-3H3
InChIKeyQGKRRFLQHRMSAL-UHFFFAOYSA-N
XLogP4.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122374950) is benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate is C[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QGKRRFLQHRMSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5SSi/c1-28(2,3)15-11-21(16(22)25-12-13-7-5-4-6-8-13)10-9-14(15)26-27(23,24)17(18,19)20/h4-8H,9-12H2,1-3H3.
What are the key properties of benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 437.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(trifluoromethylsulfonyloxy)-5-trimethylsilyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122374950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).