tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C32H44F3NO6SSi — CID 163246540

IUPACtert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H44F3NO6SSi/c1-23(2)21-24-19-20-28(42-43(38,39)32(33,34)35)36(29(37)41-30(3,4)5)27(24)22-40-44(31(6,7)8,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,20,23-24,27H,19,21-22H2,1-8H3
InChIKeyUAPASMGIYHWBMY-UHFFFAOYSA-N
MW655.85 g/mol
LogP6.94
Rot. Bonds9

About tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163246540) has the molecular formula C32H44F3NO6SSi and a molecular weight of 655.85 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID163246540
Molecular FormulaC32H44F3NO6SSi
Molecular Weight655.85 g/mol
Exact Mass655.26
IUPAC Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H44F3NO6SSi/c1-23(2)21-24-19-20-28(42-43(38,39)32(33,34)35)36(29(37)41-30(3,4)5)27(24)22-40-44(31(6,7)8,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,20,23-24,27H,19,21-22H2,1-8H3
InChIKeyUAPASMGIYHWBMY-UHFFFAOYSA-N
XLogP6.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.85
LogP ≤ 56.94
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 163246540) is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UAPASMGIYHWBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3NO6SSi/c1-23(2)21-24-19-20-28(42-43(38,39)32(33,34)35)36(29(37)41-30(3,4)5)27(24)22-40-44(31(6,7)8,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,20,23-24,27H,19,21-22H2,1-8H3.
What are the key properties of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 655.85 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163246540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).