tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C30H43N3O7Si — CID 166154091

About tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166154091) has the molecular formula C30H43N3O7Si and a molecular weight of 585.77 g/mol. Its IUPAC name is tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166154091
• Molecular Formula: C30H43N3O7Si
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.29
• IUPAC Name: tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC(Oc3ccc4c(c3)CN(C3CCC(=O)N(COCC[Si](C)(C)C)C3=O)C4=O)C1C2
• InChI: InChI=1S/C30H43N3O7Si/c1-30(2,3)40-29(37)32-16-19-13-24(32)25(14-19)39-21-7-8-22-20(15-21)17-31(27(22)35)23-9-10-26(34)33(28(23)36)18-38-11-12-41(4,5)6/h7-8,15,19,23-25H,9-14,16-18H2,1-6H3
• InChIKey: DQAGGPRQLDTTJR-UHFFFAOYSA-N
• XLogP: 4.25
• 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	585.77
LogP ≤ 5	4.25
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 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 166154091) is tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(Oc3ccc4c(c3)CN(C3CCC(=O)N(COCC[Si](C)(C)C)C3=O)C4=O)C1C2.

What is the InChIKey of tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is DQAGGPRQLDTTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O7Si/c1-30(2,3)40-29(37)32-16-19-13-24(32)25(14-19)39-21-7-8-22-20(15-21)17-31(27(22)35)23-9-10-26(34)33(28(23)36)18-38-11-12-41(4,5)6/h7-8,15,19,23-25H,9-14,16-18H2,1-6H3.

What are the key properties of tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 585.77 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166154091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).