tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate

C30H40F3NO6SSi — CID 163246574

IUPACtert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CCC(C)(C)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H40F3NO6SSi/c1-27(2,3)39-26(35)34-24(29(7,8)20-19-25(34)40-41(36,37)30(31,32)33)21-38-42(28(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-19,24H,20-21H2,1-8H3
InChIKeyOYVBRPTYDQBATQ-UHFFFAOYSA-N
MW627.80 g/mol
LogP6.31
Rot. Bonds7

About tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate

tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate (PubChem CID 163246574) has the molecular formula C30H40F3NO6SSi and a molecular weight of 627.80 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate
PubChem CID163246574
Molecular FormulaC30H40F3NO6SSi
Molecular Weight627.80 g/mol
Exact Mass627.23
IUPAC Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CCC(C)(C)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H40F3NO6SSi/c1-27(2,3)39-26(35)34-24(29(7,8)20-19-25(34)40-41(36,37)30(31,32)33)21-38-42(28(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-19,24H,20-21H2,1-8H3
InChIKeyOYVBRPTYDQBATQ-UHFFFAOYSA-N
XLogP6.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 56.31
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]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate (CID 163246574) is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CCC(C)(C)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate?
The InChIKey is OYVBRPTYDQBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3NO6SSi/c1-27(2,3)39-26(35)34-24(29(7,8)20-19-25(34)40-41(36,37)30(31,32)33)21-38-42(28(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-19,24H,20-21H2,1-8H3.
What are the key properties of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate?
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate has a molecular weight of 627.80 g/mol, XLogP of 6.31, 7 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]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate is sourced from PubChem (CID 163246574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).