2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C20H28BNO5 — CID 178013273

About 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 178013273) has the molecular formula C20H28BNO5 and a molecular weight of 373.26 g/mol. Its IUPAC name is 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• PubChem CID: 178013273
• Molecular Formula: C20H28BNO5
• Molecular Weight: 373.26 g/mol
• Exact Mass: 373.21
• IUPAC Name: 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• SMILES: COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)NC12COC(C)(C1)C2
• InChI: InChI=1S/C20H28BNO5/c1-17(2)18(3,4)27-21(26-17)13-7-8-14(15(9-13)24-6)16(23)22-20-10-19(5,11-20)25-12-20/h7-9H,10-12H2,1-6H3,(H,22,23)
• InChIKey: VIOAXQZFJBGPLU-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.26
LogP ≤ 5	2.05
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 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The IUPAC name of 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 178013273) is 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

What is the SMILES notation for 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The canonical SMILES for 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)NC12COC(C)(C1)C2.

What is the InChIKey of 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The InChIKey is VIOAXQZFJBGPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO5/c1-17(2)18(3,4)27-21(26-17)13-7-8-14(15(9-13)24-6)16(23)22-20-10-19(5,11-20)25-12-20/h7-9H,10-12H2,1-6H3,(H,22,23).

What are the key properties of 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 373.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 178013273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).