tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C23H32BN3O4 — CID 123332279

About tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123332279) has the molecular formula C23H32BN3O4 and a molecular weight of 425.34 g/mol. Its IUPAC name is tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123332279
• Molecular Formula: C23H32BN3O4
• Molecular Weight: 425.34 g/mol
• Exact Mass: 425.25
• IUPAC Name: tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1(C)COB(c2ccc3nc(C4C5CCC(C5)N4C(=O)OC(C)(C)C)[nH]c3c2)OC1
• InChI: InChI=1S/C23H32BN3O4/c1-22(2,3)31-21(28)27-16-8-6-14(10-16)19(27)20-25-17-9-7-15(11-18(17)26-20)24-29-12-23(4,5)13-30-24/h7,9,11,14,16,19H,6,8,10,12-13H2,1-5H3,(H,25,26)
• InChIKey: NAWUCYYJYIKICU-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.34
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
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 tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123332279) is tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC1(C)COB(c2ccc3nc(C4C5CCC(C5)N4C(=O)OC(C)(C)C)[nH]c3c2)OC1.

What is the InChIKey of tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NAWUCYYJYIKICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BN3O4/c1-22(2,3)31-21(28)27-16-8-6-14(10-16)19(27)20-25-17-9-7-15(11-18(17)26-20)24-29-12-23(4,5)13-30-24/h7,9,11,14,16,19H,6,8,10,12-13H2,1-5H3,(H,25,26).

What are the key properties of tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 425.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123332279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).