tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate

C34H40FN5O6 — CID 156663052

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

tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate (PubChem CID 156663052) has the molecular formula C34H40FN5O6 and a molecular weight of 633.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate
• PubChem CID: 156663052
• Molecular Formula: C34H40FN5O6
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.30
• IUPAC Name: tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)c(F)c1
• InChI: InChI=1S/C34H40FN5O6/c1-34(2,3)46-33(45)22-4-7-27(26(35)18-22)39-12-10-21(11-13-39)20-37-14-16-38(17-15-37)23-5-6-24-25(19-23)32(44)40(31(24)43)28-8-9-29(41)36-30(28)42/h4-7,18-19,21,28H,8-17,20H2,1-3H3,(H,36,41,42)/t28-/m0/s1
• InChIKey: APDJLDNBXZFIIK-NDEPHWFRSA-N
• XLogP: 3.22
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	3.22
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 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate?

The IUPAC name of tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate (CID 156663052) is tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate.

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

The canonical SMILES for tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)c(F)c1.

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

The InChIKey is APDJLDNBXZFIIK-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H40FN5O6/c1-34(2,3)46-33(45)22-4-7-27(26(35)18-22)39-12-10-21(11-13-39)20-37-14-16-38(17-15-37)23-5-6-24-25(19-23)32(44)40(31(24)43)28-8-9-29(41)36-30(28)42/h4-7,18-19,21,28H,8-17,20H2,1-3H3,(H,36,41,42)/t28-/m0/s1.

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

tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate has a molecular weight of 633.72 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 156663052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).