benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate

C21H30F3NO5SSi — CID 133082017

IUPACbenzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
SMILESCC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccccc2)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H30F3NO5SSi/c1-5-32(6-2,7-3)20(4)16-25(19(26)29-15-17-11-9-8-10-12-17)14-13-18(20)30-31(27,28)21(22,23)24/h8-13H,5-7,14-16H2,1-4H3
InChIKeyWCJOXHLUTNPZDM-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.66
Rot. Bonds8

About benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate

benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate (PubChem CID 133082017) has the molecular formula C21H30F3NO5SSi and a molecular weight of 493.62 g/mol. Its IUPAC name is benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
PubChem CID133082017
Molecular FormulaC21H30F3NO5SSi
Molecular Weight493.62 g/mol
Exact Mass493.16
IUPAC Namebenzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
SMILESCC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccccc2)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H30F3NO5SSi/c1-5-32(6-2,7-3)20(4)16-25(19(26)29-15-17-11-9-8-10-12-17)14-13-18(20)30-31(27,28)21(22,23)24/h8-13H,5-7,14-16H2,1-4H3
InChIKeyWCJOXHLUTNPZDM-UHFFFAOYSA-N
XLogP5.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.66
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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Related Compounds

benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 46198222
1-(Benzyloxycarbonyl)-2-(trifluoromethylsulfonyloxy)-1,4,5,6-tetrahydropyridine
CID 10713858
Benzyl 4-(trifluoromethylsulfonyloxy)-3-(trimethylsilyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 122374950
Trifluoromethanesulfonic acid (2S,3R)-N-(Benzyloxycarbonyl)-2-methyl-3-(triisopropylsiloxy)-1,2,3,4-tetrahydropyridin-6-yl ester
CID 10697944
Trifluoromethanesulfonic acid N-(Benzyloxycarbonyl)-2-(triisopropylsiloxymethyl)-1,2,3,4-tetrahydropyridin-6-yl ester
CID 10745271
Phenylmethyl 3,6-dihydro-2-propyl-4-(((trifluoromethyl)sulfonyl)oxy)-1(2H)-pyridinecarboxylate
CID 11112299
Benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11143378
benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11234327
benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11235116
benzyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11245932
benzyl 2-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11291904
benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11396064

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate (CID 133082017) is benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate is CC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccccc2)CC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The InChIKey is WCJOXHLUTNPZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO5SSi/c1-5-32(6-2,7-3)20(4)16-25(19(26)29-15-17-11-9-8-10-12-17)14-13-18(20)30-31(27,28)21(22,23)24/h8-13H,5-7,14-16H2,1-4H3.
What are the key properties of benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate has a molecular weight of 493.62 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 133082017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).