[1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid

C33H36BFN2O6 — CID 90271179

About [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid

[1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid (PubChem CID 90271179) has the molecular formula C33H36BFN2O6 and a molecular weight of 586.47 g/mol. Its IUPAC name is [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid
• PubChem CID: 90271179
• Molecular Formula: C33H36BFN2O6
• Molecular Weight: 586.47 g/mol
• Exact Mass: 586.27
• IUPAC Name: [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid
• SMILES: CC1(C)OB(c2cc(F)cc(-c3cccc(C(=O)N4CCC5(CC4)COc4ccc(CNC(=O)O)cc45)c3)c2)OC1(C)C
• InChI: InChI=1S/C33H36BFN2O6/c1-31(2)32(3,4)43-34(42-31)25-16-24(17-26(35)18-25)22-6-5-7-23(15-22)29(38)37-12-10-33(11-13-37)20-41-28-9-8-21(14-27(28)33)19-36-30(39)40/h5-9,14-18,36H,10-13,19-20H2,1-4H3,(H,39,40)
• InChIKey: CFCGJLZTGQOKQD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid?

The IUPAC name of [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid (CID 90271179) is [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid.

What is the SMILES notation for [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid?

The canonical SMILES for [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid is CC1(C)OB(c2cc(F)cc(-c3cccc(C(=O)N4CCC5(CC4)COc4ccc(CNC(=O)O)cc45)c3)c2)OC1(C)C.

What is the InChIKey of [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid?

The InChIKey is CFCGJLZTGQOKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BFN2O6/c1-31(2)32(3,4)43-34(42-31)25-16-24(17-26(35)18-25)22-6-5-7-23(15-22)29(38)37-12-10-33(11-13-37)20-41-28-9-8-21(14-27(28)33)19-36-30(39)40/h5-9,14-18,36H,10-13,19-20H2,1-4H3,(H,39,40).

What are the key properties of [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid?

[1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid has a molecular weight of 586.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid is sourced from PubChem (CID 90271179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).