tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate

C24H36BNO4 — CID 147232508

About tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 147232508) has the molecular formula C24H36BNO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
• PubChem CID: 147232508
• Molecular Formula: C24H36BNO4
• Molecular Weight: 413.37 g/mol
• Exact Mass: 413.27
• IUPAC Name: tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC2c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C24H36BNO4/c1-21(2,3)28-20(27)26-14-12-24(13-15-26)16-19(24)17-8-10-18(11-9-17)25-29-22(4,5)23(6,7)30-25/h8-11,19H,12-16H2,1-7H3
• InChIKey: CJEREUDKPIBJTG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.37
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 147232508) is tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC2c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate?

The InChIKey is CJEREUDKPIBJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BNO4/c1-21(2,3)28-20(27)26-14-12-24(13-15-26)16-19(24)17-8-10-18(11-9-17)25-29-22(4,5)23(6,7)30-25/h8-11,19H,12-16H2,1-7H3.

What are the key properties of tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate?

tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 413.37 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 147232508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).