tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate

C27H36N2O8 — CID 166007620

About tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate

tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate (PubChem CID 166007620) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
• PubChem CID: 166007620
• Molecular Formula: C27H36N2O8
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C27H36N2O8/c1-27(2,3)37-22(31)14-17-35-15-7-5-4-6-8-16-36-20-11-9-10-18-23(20)26(34)29(25(18)33)19-12-13-21(30)28-24(19)32/h9-11,19H,4-8,12-17H2,1-3H3,(H,28,30,32)
• InChIKey: PCLLXNPQBFJYLI-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate?

The IUPAC name of tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate (CID 166007620) is tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate?

The canonical SMILES for tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate is CC(C)(C)OC(=O)CCOCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate?

The InChIKey is PCLLXNPQBFJYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-27(2,3)37-22(31)14-17-35-15-7-5-4-6-8-16-36-20-11-9-10-18-23(20)26(34)29(25(18)33)19-12-13-21(30)28-24(19)32/h9-11,19H,4-8,12-17H2,1-3H3,(H,28,30,32).

What are the key properties of tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate?

tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate has a molecular weight of 516.59 g/mol, XLogP of 3.17, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate is sourced from PubChem (CID 166007620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).