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

C31H42F3NO6SSi — CID 163246616

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

tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163246616) has the molecular formula C31H42F3NO6SSi and a molecular weight of 641.83 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 163246616
• Molecular Formula: C31H42F3NO6SSi
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.25
• IUPAC Name: tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)C1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H42F3NO6SSi/c1-22(2)25-19-20-27(41-42(37,38)31(32,33)34)35(28(36)40-29(3,4)5)26(25)21-39-43(30(6,7)8,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20,22,25-26H,19,21H2,1-8H3
• InChIKey: OWVVMVQEAXGERO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 163246616) is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)C1CC=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-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is OWVVMVQEAXGERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3NO6SSi/c1-22(2)25-19-20-27(41-42(37,38)31(32,33)34)35(28(36)40-29(3,4)5)26(25)21-39-43(30(6,7)8,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20,22,25-26H,19,21H2,1-8H3.

What are the key properties of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 641.83 g/mol, XLogP of 6.55, 8 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-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163246616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).