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

C27H34F3NO6SSi — CID 174166333

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

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 174166333) has the molecular formula C27H34F3NO6SSi and a molecular weight of 585.72 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 174166333
• Molecular Formula: C27H34F3NO6SSi
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.18
• IUPAC Name: 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: CC(C)C1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H34F3NO6SSi/c1-19(2)22-16-17-24(37-38(34,35)27(28,29)30)31(25(32)33)23(22)18-36-39(26(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,17,19,22-23H,16,18H2,1-5H3,(H,32,33)
• InChIKey: CYIHZPVSILNUBN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid (CID 174166333) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid.

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

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

The InChIKey is CYIHZPVSILNUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO6SSi/c1-19(2)22-16-17-24(37-38(34,35)27(28,29)30)31(25(32)33)23(22)18-36-39(26(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,17,19,22-23H,16,18H2,1-5H3,(H,32,33).

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

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 585.72 g/mol, XLogP of 5.30, 8 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-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 174166333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).