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

C26H31BN2O5 — CID 171966638

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

benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171966638) has the molecular formula C26H31BN2O5 and a molecular weight of 462.36 g/mol. Its IUPAC name is benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171966638
• Molecular Formula: C26H31BN2O5
• Molecular Weight: 462.36 g/mol
• Exact Mass: 462.23
• IUPAC Name: benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: CC1(C)OB(c2cncc(C3=CC4COCC(C3)N4C(=O)OCc3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C26H31BN2O5/c1-25(2)26(3,4)34-27(33-25)21-10-20(13-28-14-21)19-11-22-16-31-17-23(12-19)29(22)24(30)32-15-18-8-6-5-7-9-18/h5-11,13-14,22-23H,12,15-17H2,1-4H3
• InChIKey: XMAQJURTRINBAB-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.36
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171966638) is benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

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

The canonical SMILES for benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC1(C)OB(c2cncc(C3=CC4COCC(C3)N4C(=O)OCc3ccccc3)c2)OC1(C)C.

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

The InChIKey is XMAQJURTRINBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BN2O5/c1-25(2)26(3,4)34-27(33-25)21-10-20(13-28-14-21)19-11-22-16-31-17-23(12-19)29(22)24(30)32-15-18-8-6-5-7-9-18/h5-11,13-14,22-23H,12,15-17H2,1-4H3.

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

benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 462.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171966638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).