[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid

C25H29BN2O5 — CID 164899459

About [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid (PubChem CID 164899459) has the molecular formula C25H29BN2O5 and a molecular weight of 448.33 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid
• PubChem CID: 164899459
• Molecular Formula: C25H29BN2O5
• Molecular Weight: 448.33 g/mol
• Exact Mass: 448.22
• IUPAC Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid
• SMILES: O=C(Cc1cc2n(c1)CCC1(CCCCC1)C2=O)N[C@@H](Cc1coc2ccccc12)B(O)O
• InChI: InChI=1S/C25H29BN2O5/c29-23(27-22(26(31)32)14-18-16-33-21-7-3-2-6-19(18)21)13-17-12-20-24(30)25(8-4-1-5-9-25)10-11-28(20)15-17/h2-3,6-7,12,15-16,22,31-32H,1,4-5,8-11,13-14H2,(H,27,29)/t22-/m0/s1
• InChIKey: IBBYKMKYYKWRBL-QFIPXVFZSA-N
• XLogP: 3.05
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.33
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid?

The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid (CID 164899459) is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid.

What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid?

The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid is O=C(Cc1cc2n(c1)CCC1(CCCCC1)C2=O)N[C@@H](Cc1coc2ccccc12)B(O)O.

What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid?

The InChIKey is IBBYKMKYYKWRBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29BN2O5/c29-23(27-22(26(31)32)14-18-16-33-21-7-3-2-6-19(18)21)13-17-12-20-24(30)25(8-4-1-5-9-25)10-11-28(20)15-17/h2-3,6-7,12,15-16,22,31-32H,1,4-5,8-11,13-14H2,(H,27,29)/t22-/m0/s1.

What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid?

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid has a molecular weight of 448.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 164899459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).