8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane

C17H28BN3O2 — CID 168945337

About 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane

8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 168945337) has the molecular formula C17H28BN3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane
• PubChem CID: 168945337
• Molecular Formula: C17H28BN3O2
• Molecular Weight: 317.24 g/mol
• Exact Mass: 317.23
• IUPAC Name: 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane
• SMILES: CN1C2CCC1CC(n1cc(B3OC(C)(C)C(C)(C)O3)cn1)C2
• InChI: InChI=1S/C17H28BN3O2/c1-16(2)17(3,4)23-18(22-16)12-10-19-21(11-12)15-8-13-6-7-14(9-15)20(13)5/h10-11,13-15H,6-9H2,1-5H3
• InChIKey: BPAAXFSTGXAFIJ-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.24
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
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 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane?

The IUPAC name of 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane (CID 168945337) is 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane?

The canonical SMILES for 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane is CN1C2CCC1CC(n1cc(B3OC(C)(C)C(C)(C)O3)cn1)C2.

What is the InChIKey of 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane?

The InChIKey is BPAAXFSTGXAFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN3O2/c1-16(2)17(3,4)23-18(22-16)12-10-19-21(11-12)15-8-13-6-7-14(9-15)20(13)5/h10-11,13-15H,6-9H2,1-5H3.

What are the key properties of 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane?

8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 317.24 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 168945337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).