tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H38BNO5 — CID 171939176

About tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171939176) has the molecular formula C26H38BNO5 and a molecular weight of 455.40 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171939176
• Molecular Formula: C26H38BNO5
• Molecular Weight: 455.40 g/mol
• Exact Mass: 455.28
• IUPAC Name: tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1)C2
• InChI: InChI=1S/C26H38BNO5/c1-24(2,3)31-23(30)28-20-12-13-21(28)16-18(15-20)22(29)14-17-8-10-19(11-9-17)27-32-25(4,5)26(6,7)33-27/h8-11,18,20-21H,12-16H2,1-7H3
• InChIKey: SSLHCWXKJRDNNC-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.40
LogP ≤ 5	4.28
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 tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171939176) is tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1)C2.

What is the InChIKey of tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is SSLHCWXKJRDNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BNO5/c1-24(2,3)31-23(30)28-20-12-13-21(28)16-18(15-20)22(29)14-17-8-10-19(11-9-17)27-32-25(4,5)26(6,7)33-27/h8-11,18,20-21H,12-16H2,1-7H3.

What are the key properties of tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 455.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171939176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).