9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C35H38BNO4 — CID 171965145

About 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965145) has the molecular formula C35H38BNO4 and a molecular weight of 547.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171965145
• Molecular Formula: C35H38BNO4
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.29
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: CC1(C)OB(c2cccc(CC3=CC4CCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)c2)OC1(C)C
• InChI: InChI=1S/C35H38BNO4/c1-34(2)35(3,4)41-36(40-34)25-11-9-10-23(19-25)18-24-20-26-16-17-27(21-24)37(26)33(38)39-22-32-30-14-7-5-12-28(30)29-13-6-8-15-31(29)32/h5-15,19-20,26-27,32H,16-18,21-22H2,1-4H3
• InChIKey: LPYNDASVHQFDFW-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965145) is 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC1(C)OB(c2cccc(CC3=CC4CCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)c2)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is LPYNDASVHQFDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38BNO4/c1-34(2)35(3,4)41-36(40-34)25-11-9-10-23(19-25)18-24-20-26-16-17-27(21-24)37(26)33(38)39-22-32-30-14-7-5-12-28(30)29-13-6-8-15-31(29)32/h5-15,19-20,26-27,32H,16-18,21-22H2,1-4H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 547.50 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).