benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate

C24H36F3NO6SSi — CID 10745271

About benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10745271) has the molecular formula C24H36F3NO6SSi and a molecular weight of 551.70 g/mol. Its IUPAC name is benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 10745271
• Molecular Formula: C24H36F3NO6SSi
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.20
• IUPAC Name: benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)[Si](OCC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OCc1ccccc1)(C(C)C)C(C)C
• InChI: InChI=1S/C24H36F3NO6SSi/c1-17(2)36(18(3)4,19(5)6)33-16-21-13-10-14-22(34-35(30,31)24(25,26)27)28(21)23(29)32-15-20-11-8-7-9-12-20/h7-9,11-12,14,17-19,21H,10,13,15-16H2,1-6H3
• InChIKey: IZBFXGIPHDJGHQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	6.69
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 benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 10745271) is benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)[Si](OCC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OCc1ccccc1)(C(C)C)C(C)C.

What is the InChIKey of benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IZBFXGIPHDJGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3NO6SSi/c1-17(2)36(18(3)4,19(5)6)33-16-21-13-10-14-22(34-35(30,31)24(25,26)27)28(21)23(29)32-15-20-11-8-7-9-12-20/h7-9,11-12,14,17-19,21H,10,13,15-16H2,1-6H3.

What are the key properties of benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate?

benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 551.70 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-(trifluoromethylsulfonyloxy)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10745271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).