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

C22H23BN2O5 — CID 175766332

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

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid (PubChem CID 175766332) has the molecular formula C22H23BN2O5 and a molecular weight of 406.25 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid
• PubChem CID: 175766332
• Molecular Formula: C22H23BN2O5
• Molecular Weight: 406.25 g/mol
• Exact Mass: 406.17
• IUPAC Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid
• SMILES: O=C(Cc1cc2n(c1)CC1(CC1)CC2=O)N[C@@H](Cc1coc2ccccc12)B(O)O
• InChI: InChI=1S/C22H23BN2O5/c26-18-10-22(5-6-22)13-25-11-14(7-17(18)25)8-21(27)24-20(23(28)29)9-15-12-30-19-4-2-1-3-16(15)19/h1-4,7,11-12,20,28-29H,5-6,8-10,13H2,(H,24,27)/t20-/m0/s1
• InChIKey: RMEGOOPKLNSGMH-FQEVSTJZSA-N
• XLogP: 1.88
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.25
LogP ≤ 5	1.88
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[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid?

The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid (CID 175766332) is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid.

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

The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid is O=C(Cc1cc2n(c1)CC1(CC1)CC2=O)N[C@@H](Cc1coc2ccccc12)B(O)O.

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

The InChIKey is RMEGOOPKLNSGMH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23BN2O5/c26-18-10-22(5-6-22)13-25-11-14(7-17(18)25)8-21(27)24-20(23(28)29)9-15-12-30-19-4-2-1-3-16(15)19/h1-4,7,11-12,20,28-29H,5-6,8-10,13H2,(H,24,27)/t20-/m0/s1.

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

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid has a molecular weight of 406.25 g/mol, XLogP of 1.88, 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[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 175766332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).