tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate

C25H32F2N4O5 — CID 170185752

About tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 170185752) has the molecular formula C25H32F2N4O5 and a molecular weight of 506.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 170185752
• Molecular Formula: C25H32F2N4O5
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.23
• IUPAC Name: tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2=O)CC1
• InChI: InChI=1S/C25H32F2N4O5/c1-25(2,3)36-24(35)29-8-6-15(7-9-29)31-11-10-30(14-21(31)33)16-12-18(26)22(19(27)13-16)17-4-5-20(32)28-23(17)34/h12-13,15,17H,4-11,14H2,1-3H3,(H,28,32,34)
• InChIKey: HEIFCEWXDLNOMQ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate (CID 170185752) is tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2=O)CC1.

What is the InChIKey of tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate?

The InChIKey is HEIFCEWXDLNOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O5/c1-25(2,3)36-24(35)29-8-6-15(7-9-29)31-11-10-30(14-21(31)33)16-12-18(26)22(19(27)13-16)17-4-5-20(32)28-23(17)34/h12-13,15,17H,4-11,14H2,1-3H3,(H,28,32,34).

What are the key properties of tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170185752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).