methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C28H36F3NO6SSi — CID 11541698

About methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11541698) has the molecular formula C28H36F3NO6SSi and a molecular weight of 599.74 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 11541698
• Molecular Formula: C28H36F3NO6SSi
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.20
• IUPAC Name: methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCC[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C28H36F3NO6SSi/c1-6-13-21-18-19-25(38-39(34,35)28(29,30)31)32(26(33)36-5)24(21)20-37-40(27(2,3)4,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,19,21,24H,6,13,18,20H2,1-5H3/t21-,24-/m1/s1
• InChIKey: VTTVNSZETBCHLQ-ZJSXRUAMSA-N
• XLogP: 5.53
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	5.53
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 methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 11541698) is methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is CCC[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is VTTVNSZETBCHLQ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H36F3NO6SSi/c1-6-13-21-18-19-25(38-39(34,35)28(29,30)31)32(26(33)36-5)24(21)20-37-40(27(2,3)4,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,19,21,24H,6,13,18,20H2,1-5H3/t21-,24-/m1/s1.

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

methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 599.74 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11541698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).