[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate

C35H53NO7Si — CID 135025527

About [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate

[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate (PubChem CID 135025527) has the molecular formula C35H53NO7Si and a molecular weight of 627.90 g/mol. Its IUPAC name is [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate
• PubChem CID: 135025527
• Molecular Formula: C35H53NO7Si
• Molecular Weight: 627.90 g/mol
• Exact Mass: 627.36
• IUPAC Name: [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate
• SMILES: CC[C@@H](OCOCCOC)[C@H]1CCC[C@@H](COC(C)=O)N1C(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H53NO7Si/c1-7-33(42-27-40-25-24-39-6)32-21-14-16-29(26-41-28(2)37)36(32)34(38)22-15-23-43-44(35(3,4)5,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,29,32-33H,7,14-16,21-27H2,1-6H3/t29-,32+,33+/m0/s1
• InChIKey: JFJNRVSKCQGVQY-PHCUSUGSSA-N
• XLogP: 5.07
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.90
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate?

The IUPAC name of [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate (CID 135025527) is [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate.

What is the SMILES notation for [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate?

The canonical SMILES for [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate is CC[C@@H](OCOCCOC)[C@H]1CCC[C@@H](COC(C)=O)N1C(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate?

The InChIKey is JFJNRVSKCQGVQY-PHCUSUGSSA-N. The full InChI is InChI=1S/C35H53NO7Si/c1-7-33(42-27-40-25-24-39-6)32-21-14-16-29(26-41-28(2)37)36(32)34(38)22-15-23-43-44(35(3,4)5,30-17-10-8-11-18-30)31-19-12-9-13-20-31/h8-13,17-20,29,32-33H,7,14-16,21-27H2,1-6H3/t29-,32+,33+/m0/s1.

What are the key properties of [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate?

[(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate has a molecular weight of 627.90 g/mol, XLogP of 5.07, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-1-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-6-[(1R)-1-(2-methoxyethoxymethoxy)propyl]piperidin-2-yl]methyl acetate is sourced from PubChem (CID 135025527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).