benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate

C55H64FNO3Si — CID 148747562

About benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate

benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate (PubChem CID 148747562) has the molecular formula C55H64FNO3Si and a molecular weight of 834.21 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate
• PubChem CID: 148747562
• Molecular Formula: C55H64FNO3Si
• Molecular Weight: 834.21 g/mol
• Exact Mass: 833.46
• IUPAC Name: benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate
• SMILES: CC(C)CCN(C(=O)OCc1ccccc1)[C@@H](CCC(F)CCC(c1ccccc1)(c1ccccc1)c1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C55H64FNO3Si/c1-44(2)39-41-57(53(58)59-42-45-24-12-6-13-25-45)50(43-60-61(54(3,4)5,51-32-20-10-21-33-51)52-34-22-11-23-35-52)37-36-49(56)38-40-55(46-26-14-7-15-27-46,47-28-16-8-17-29-47)48-30-18-9-19-31-48/h6-35,44,49-50H,36-43H2,1-5H3/t49?,50-/m0/s1
• InChIKey: OEBBQEZWGIQUJP-GOOVXGPGSA-N
• XLogP: 12.55
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.21
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate?

The IUPAC name of benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate (CID 148747562) is benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate is CC(C)CCN(C(=O)OCc1ccccc1)[C@@H](CCC(F)CCC(c1ccccc1)(c1ccccc1)c1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate?

The InChIKey is OEBBQEZWGIQUJP-GOOVXGPGSA-N. The full InChI is InChI=1S/C55H64FNO3Si/c1-44(2)39-41-57(53(58)59-42-45-24-12-6-13-25-45)50(43-60-61(54(3,4)5,51-32-20-10-21-33-51)52-34-22-11-23-35-52)37-36-49(56)38-40-55(46-26-14-7-15-27-46,47-28-16-8-17-29-47)48-30-18-9-19-31-48/h6-35,44,49-50H,36-43H2,1-5H3/t49?,50-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate?

benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate has a molecular weight of 834.21 g/mol, XLogP of 12.55, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-8,8,8-triphenyloctan-2-yl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 148747562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).