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

C28H36F3NO6SSi — CID 174166351

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36F3NO6SSi/c1-20(2)18-21-16-17-25(38-39(35,36)28(29,30)31)32(26(33)34)24(21)19-37-40(27(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17,20-21,24H,16,18-19H2,1-5H3,(H,33,34)
InChIKeyCKTTTZZERFVYDB-UHFFFAOYSA-N
MW599.74 g/mol
LogP5.69
Rot. Bonds9

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

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 174166351) has the molecular formula C28H36F3NO6SSi and a molecular weight of 599.74 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID174166351
Molecular FormulaC28H36F3NO6SSi
Molecular Weight599.74 g/mol
Exact Mass599.20
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36F3NO6SSi/c1-20(2)18-21-16-17-25(38-39(35,36)28(29,30)31)32(26(33)34)24(21)19-37-40(27(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17,20-21,24H,16,18-19H2,1-5H3,(H,33,34)
InChIKeyCKTTTZZERFVYDB-UHFFFAOYSA-N
XLogP5.69
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 55.69
H-Bond Donors ≤ 51
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 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid (CID 174166351) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid is CC(C)CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is CKTTTZZERFVYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3NO6SSi/c1-20(2)18-21-16-17-25(38-39(35,36)28(29,30)31)32(26(33)34)24(21)19-37-40(27(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17,20-21,24H,16,18-19H2,1-5H3,(H,33,34).
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 599.74 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 174166351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).