benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H34BNO5 — CID 171955315

About benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171955315) has the molecular formula C23H34BNO5 and a molecular weight of 415.34 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171955315
• Molecular Formula: C23H34BNO5
• Molecular Weight: 415.34 g/mol
• Exact Mass: 415.25
• IUPAC Name: benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC1(C)OB(CC2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)OC1(C)C
• InChI: InChI=1S/C23H34BNO5/c1-21(2)22(3,4)30-24(29-21)16-23(27)13-18-11-8-12-19(14-23)25(18)20(26)28-15-17-9-6-5-7-10-17/h5-7,9-10,18-19,27H,8,11-16H2,1-4H3
• InChIKey: PODCDBPGXSJYDF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.34
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
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 benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171955315) is benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC1(C)OB(CC2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)OC1(C)C.

What is the InChIKey of benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is PODCDBPGXSJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BNO5/c1-21(2)22(3,4)30-24(29-21)16-23(27)13-18-11-8-12-19(14-23)25(18)20(26)28-15-17-9-6-5-7-10-17/h5-7,9-10,18-19,27H,8,11-16H2,1-4H3.

What are the key properties of benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 415.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171955315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).