tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate

C39H57FN6O6 — CID 171641783

About tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 171641783) has the molecular formula C39H57FN6O6 and a molecular weight of 724.92 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 171641783
• Molecular Formula: C39H57FN6O6
• Molecular Weight: 724.92 g/mol
• Exact Mass: 724.43
• IUPAC Name: tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](CN2CCN(CC3CCC(OC4CCN(c5ccc6c(c5F)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1
• InChI: InChI=1S/C39H57FN6O6/c1-39(2,3)52-38(50)45-15-12-27(24-45)23-43-20-18-42(19-21-43)22-26-4-6-28(7-5-26)51-29-13-16-44(17-14-29)32-9-8-30-31(35(32)40)25-46(37(30)49)33-10-11-34(47)41-36(33)48/h8-9,26-29,33H,4-7,10-25H2,1-3H3,(H,41,47,48)/t26?,27-,28?,33?/m1/s1
• InChIKey: IKCSBLBMHAZLON-JFVRVVDGSA-N
• XLogP: 4.01
• TPSA: 114.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.92
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 171641783) is tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CN2CCN(CC3CCC(OC4CCN(c5ccc6c(c5F)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is IKCSBLBMHAZLON-JFVRVVDGSA-N. The full InChI is InChI=1S/C39H57FN6O6/c1-39(2,3)52-38(50)45-15-12-27(24-45)23-43-20-18-42(19-21-43)22-26-4-6-28(7-5-26)51-29-13-16-44(17-14-29)32-9-8-30-31(35(32)40)25-46(37(30)49)33-10-11-34(47)41-36(33)48/h8-9,26-29,33H,4-7,10-25H2,1-3H3,(H,41,47,48)/t26?,27-,28?,33?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 724.92 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171641783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).