tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate

C39H55NO4Si — CID 71127323

About tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate

tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate (PubChem CID 71127323) has the molecular formula C39H55NO4Si and a molecular weight of 629.96 g/mol. Its IUPAC name is tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate
• PubChem CID: 71127323
• Molecular Formula: C39H55NO4Si
• Molecular Weight: 629.96 g/mol
• Exact Mass: 629.39
• IUPAC Name: tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate
• SMILES: CC(C)CC1CC(c2onc(C(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)OC(C)(C)C)c2C2CC2)C1
• InChI: InChI=1S/C39H55NO4Si/c1-27(2)23-28-24-31(25-28)37-35(29-19-20-29)36(40-44-37)30(26-34(41)43-38(3,4)5)21-22-42-45(39(6,7)8,32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,27-31H,19-26H2,1-8H3
• InChIKey: RROGFMMAOSRHMR-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.96
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate?

The IUPAC name of tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate (CID 71127323) is tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate.

What is the SMILES notation for tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate?

The canonical SMILES for tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate is CC(C)CC1CC(c2onc(C(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)OC(C)(C)C)c2C2CC2)C1.

What is the InChIKey of tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate?

The InChIKey is RROGFMMAOSRHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO4Si/c1-27(2)23-28-24-31(25-28)37-35(29-19-20-29)36(40-44-37)30(26-34(41)43-38(3,4)5)21-22-42-45(39(6,7)8,32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,27-31H,19-26H2,1-8H3.

What are the key properties of tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate?

tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate has a molecular weight of 629.96 g/mol, XLogP of 8.87, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate is sourced from PubChem (CID 71127323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).