9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C37H42BNO5 — CID 171939188

About 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171939188) has the molecular formula C37H42BNO5 and a molecular weight of 591.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171939188
• Molecular Formula: C37H42BNO5
• Molecular Weight: 591.56 g/mol
• Exact Mass: 591.32
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC1(C)OB(c2ccc(CC(=O)C3CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc2)OC1(C)C
• InChI: InChI=1S/C37H42BNO5/c1-36(2)37(3,4)44-38(43-36)26-18-16-24(17-19-26)20-34(40)25-21-27-10-9-11-28(22-25)39(27)35(41)42-23-33-31-14-7-5-12-29(31)30-13-6-8-15-32(30)33/h5-8,12-19,25,27-28,33H,9-11,20-23H2,1-4H3
• InChIKey: CUZKKTBGCQQUCE-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.56
LogP ≤ 5	6.68
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 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171939188) is 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC1(C)OB(c2ccc(CC(=O)C3CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc2)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is CUZKKTBGCQQUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42BNO5/c1-36(2)37(3,4)44-38(43-36)26-18-16-24(17-19-26)20-34(40)25-21-27-10-9-11-28(22-25)39(27)35(41)42-23-33-31-14-7-5-12-29(31)30-13-6-8-15-32(30)33/h5-8,12-19,25,27-28,33H,9-11,20-23H2,1-4H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 591.56 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171939188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).