tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C26H36BN3O5 — CID 140853197

About tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 140853197) has the molecular formula C26H36BN3O5 and a molecular weight of 481.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 140853197
• Molecular Formula: C26H36BN3O5
• Molecular Weight: 481.40 g/mol
• Exact Mass: 481.27
• IUPAC Name: tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(=O)n1c([C@@H]2[C@H]3CCC(C3)N2C(=O)OC(C)(C)C)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/C26H36BN3O5/c1-15(31)29-20-14-17(27-34-25(5,6)26(7,8)35-27)10-12-19(20)28-22(29)21-16-9-11-18(13-16)30(21)23(32)33-24(2,3)4/h10,12,14,16,18,21H,9,11,13H2,1-8H3/t16-,18?,21-/m0/s1
• InChIKey: OYUJNSFGRQQZQS-PGHIUSFISA-N
• XLogP: 4.46
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 140853197) is tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(=O)n1c([C@@H]2[C@H]3CCC(C3)N2C(=O)OC(C)(C)C)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is OYUJNSFGRQQZQS-PGHIUSFISA-N. The full InChI is InChI=1S/C26H36BN3O5/c1-15(31)29-20-14-17(27-34-25(5,6)26(7,8)35-27)10-12-19(20)28-22(29)21-16-9-11-18(13-16)30(21)23(32)33-24(2,3)4/h10,12,14,16,18,21H,9,11,13H2,1-8H3/t16-,18?,21-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 481.40 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 140853197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).