tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate

C25H27BrFN3O5 — CID 167272885

About tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 167272885) has the molecular formula C25H27BrFN3O5 and a molecular weight of 548.41 g/mol. Its IUPAC name is tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 167272885
• Molecular Formula: C25H27BrFN3O5
• Molecular Weight: 548.41 g/mol
• Exact Mass: 547.11
• IUPAC Name: tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2cc(F)c(Oc3cccc(Br)c3CNC3CCC(=O)NC3=O)cc2C1
• InChI: InChI=1S/C25H27BrFN3O5/c1-25(2,3)35-24(33)30-12-14-9-18(27)21(10-15(14)13-30)34-20-6-4-5-17(26)16(20)11-28-19-7-8-22(31)29-23(19)32/h4-6,9-10,19,28H,7-8,11-13H2,1-3H3,(H,29,31,32)
• InChIKey: BYEOZZVGUOSJEO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.41
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 167272885) is tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(F)c(Oc3cccc(Br)c3CNC3CCC(=O)NC3=O)cc2C1.

What is the InChIKey of tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is BYEOZZVGUOSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O5/c1-25(2,3)35-24(33)30-12-14-9-18(27)21(10-15(14)13-30)34-20-6-4-5-17(26)16(20)11-28-19-7-8-22(31)29-23(19)32/h4-6,9-10,19,28H,7-8,11-13H2,1-3H3,(H,29,31,32).

What are the key properties of tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 548.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[3-bromo-2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]phenoxy]-6-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 167272885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).