tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate

C36H45NO5Si — CID 71817266

About tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate

tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate (PubChem CID 71817266) has the molecular formula C36H45NO5Si and a molecular weight of 599.84 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate
• PubChem CID: 71817266
• Molecular Formula: C36H45NO5Si
• Molecular Weight: 599.84 g/mol
• Exact Mass: 599.31
• IUPAC Name: tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H45NO5Si/c1-34(2,3)41-33(39)37-30(31(24-25-32(37)38)42-43(7,8)35(4,5)6)26-40-36(27-18-12-9-13-19-27,28-20-14-10-15-21-28)29-22-16-11-17-23-29/h9-25,30-31H,26H2,1-8H3/t30-,31+/m0/s1
• InChIKey: BEKFIMRZTDTZAV-IOWSJCHKSA-N
• XLogP: 8.09
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.84
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate (CID 71817266) is tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate?

The InChIKey is BEKFIMRZTDTZAV-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H45NO5Si/c1-34(2,3)41-33(39)37-30(31(24-25-32(37)38)42-43(7,8)35(4,5)6)26-40-36(27-18-12-9-13-19-27,28-20-14-10-15-21-28)29-22-16-11-17-23-29/h9-25,30-31H,26H2,1-8H3/t30-,31+/m0/s1.

What are the key properties of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate?

tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate has a molecular weight of 599.84 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 71817266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).