tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

C28H36FN5O6 — CID 165137061

About tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 165137061) has the molecular formula C28H36FN5O6 and a molecular weight of 557.62 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 165137061
• Molecular Formula: C28H36FN5O6
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.26
• IUPAC Name: tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C28H36FN5O6/c1-27(2,3)40-26(39)33-10-8-28(29,9-11-33)17-31-12-14-32(15-13-31)18-4-5-19-20(16-18)25(38)34(24(19)37)21-6-7-22(35)30-23(21)36/h4-5,16,21H,6-15,17H2,1-3H3,(H,30,35,36)
• InChIKey: IWDFXQNDVAAFHJ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (CID 165137061) is tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?

The InChIKey is IWDFXQNDVAAFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O6/c1-27(2,3)40-26(39)33-10-8-28(29,9-11-33)17-31-12-14-32(15-13-31)18-4-5-19-20(16-18)25(38)34(24(19)37)21-6-7-22(35)30-23(21)36/h4-5,16,21H,6-15,17H2,1-3H3,(H,30,35,36).

What are the key properties of tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?

tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 557.62 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 165137061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).