tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C24H34BNO5 — CID 171967256

About tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967256) has the molecular formula C24H34BNO5 and a molecular weight of 427.35 g/mol. Its IUPAC name is tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171967256
• Molecular Formula: C24H34BNO5
• Molecular Weight: 427.35 g/mol
• Exact Mass: 427.25
• IUPAC Name: tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2C=C(c3cccc(B4OC(C)(C)C(C)(C)O4)c3)CC1COC2
• InChI: InChI=1S/C24H34BNO5/c1-22(2,3)29-21(27)26-19-12-17(13-20(26)15-28-14-19)16-9-8-10-18(11-16)25-30-23(4,5)24(6,7)31-25/h8-12,19-20H,13-15H2,1-7H3
• InChIKey: GJLYPUMEQACMKD-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.35
LogP ≤ 5	3.78
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 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967256) is tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cccc(B4OC(C)(C)C(C)(C)O4)c3)CC1COC2.

What is the InChIKey of tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is GJLYPUMEQACMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BNO5/c1-22(2,3)29-21(27)26-19-12-17(13-20(26)15-28-14-19)16-9-8-10-18(11-16)25-30-23(4,5)24(6,7)31-25/h8-12,19-20H,13-15H2,1-7H3.

What are the key properties of tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 427.35 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).