1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone

C18H28BN3O4 — CID 71629025

About 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone

1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 71629025) has the molecular formula C18H28BN3O4 and a molecular weight of 361.25 g/mol. Its IUPAC name is 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone
• PubChem CID: 71629025
• Molecular Formula: C18H28BN3O4
• Molecular Weight: 361.25 g/mol
• Exact Mass: 361.22
• IUPAC Name: 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(COc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
• InChI: InChI=1S/C18H28BN3O4/c1-13(23)22-8-6-7-14(11-22)12-24-16-20-9-15(10-21-16)19-25-17(2,3)18(4,5)26-19/h9-10,14H,6-8,11-12H2,1-5H3
• InChIKey: VRUKIKYBCNDXMF-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 73.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.25
LogP ≤ 5	1.41
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 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone (CID 71629025) is 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(COc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.

What is the InChIKey of 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone?

The InChIKey is VRUKIKYBCNDXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O4/c1-13(23)22-8-6-7-14(11-22)12-24-16-20-9-15(10-21-16)19-25-17(2,3)18(4,5)26-19/h9-10,14H,6-8,11-12H2,1-5H3.

What are the key properties of 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone?

1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 361.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71629025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).