(4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C20H30BNO4 — CID 176731437

About (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 176731437) has the molecular formula C20H30BNO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• PubChem CID: 176731437
• Molecular Formula: C20H30BNO4
• Molecular Weight: 359.28 g/mol
• Exact Mass: 359.23
• IUPAC Name: (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• SMILES: COC1CCN(C(=O)c2ccc(C)c(B3OC(C)(C)C(C)(C)O3)c2)CC1
• InChI: InChI=1S/C20H30BNO4/c1-14-7-8-15(18(23)22-11-9-16(24-6)10-12-22)13-17(14)21-25-19(2,3)20(4,5)26-21/h7-8,13,16H,9-12H2,1-6H3
• InChIKey: FTDXUSKGTRAXBP-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.28
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The IUPAC name of (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 176731437) is (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

What is the SMILES notation for (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The canonical SMILES for (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is COC1CCN(C(=O)c2ccc(C)c(B3OC(C)(C)C(C)(C)O3)c2)CC1.

What is the InChIKey of (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The InChIKey is FTDXUSKGTRAXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO4/c1-14-7-8-15(18(23)22-11-9-16(24-6)10-12-22)13-17(14)21-25-19(2,3)20(4,5)26-21/h7-8,13,16H,9-12H2,1-6H3.

What are the key properties of (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

(4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 359.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 176731437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).