tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate

C30H45N3O7Si — CID 166154226

About tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate

tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate (PubChem CID 166154226) has the molecular formula C30H45N3O7Si and a molecular weight of 587.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate
• PubChem CID: 166154226
• Molecular Formula: C30H45N3O7Si
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.30
• IUPAC Name: tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@@H](Oc2ccc3c(c2)CN(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)C3=O)C1
• InChI: InChI=1S/C30H45N3O7Si/c1-30(2,3)40-29(37)31-14-8-7-9-23(19-31)39-22-10-11-24-21(17-22)18-32(27(24)35)25-12-13-26(34)33(28(25)36)20-38-15-16-41(4,5)6/h10-11,17,23,25H,7-9,12-16,18-20H2,1-6H3/t23-,25?/m1/s1
• InChIKey: LWTJTIUOKFVTDG-XQZUBTRRSA-N
• XLogP: 4.64
• TPSA: 105.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	4.64
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate (CID 166154226) is tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H](Oc2ccc3c(c2)CN(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)C3=O)C1.

What is the InChIKey of tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate?

The InChIKey is LWTJTIUOKFVTDG-XQZUBTRRSA-N. The full InChI is InChI=1S/C30H45N3O7Si/c1-30(2,3)40-29(37)31-14-8-7-9-23(19-31)39-22-10-11-24-21(17-22)18-32(27(24)35)25-12-13-26(34)33(28(25)36)20-38-15-16-41(4,5)6/h10-11,17,23,25H,7-9,12-16,18-20H2,1-6H3/t23-,25?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate?

tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate has a molecular weight of 587.79 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate is sourced from PubChem (CID 166154226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).