[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

C11H16BN3O4 — CID 75201243

IUPAC[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCOC(=O)C1CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C11H16BN3O4/c1-19-10(16)8-2-4-15(5-3-8)11-13-6-9(7-14-11)12(17)18/h6-8,17-18H,2-5H2,1H3
InChIKeyKBNOLNOVDAQIAK-UHFFFAOYSA-N
MW265.08 g/mol
LogP-1.45
Rot. Bonds3

About [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 75201243) has the molecular formula C11H16BN3O4 and a molecular weight of 265.08 g/mol. Its IUPAC name is [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
PubChem CID75201243
Molecular FormulaC11H16BN3O4
Molecular Weight265.08 g/mol
Exact Mass265.12
IUPAC Name[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCOC(=O)C1CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C11H16BN3O4/c1-19-10(16)8-2-4-15(5-3-8)11-13-6-9(7-14-11)12(17)18/h6-8,17-18H,2-5H2,1H3
InChIKeyKBNOLNOVDAQIAK-UHFFFAOYSA-N
XLogP-1.45
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (CID 75201243) is [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is COC(=O)C1CCN(c2ncc(B(O)O)cn2)CC1.
What is the InChIKey of [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is KBNOLNOVDAQIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN3O4/c1-19-10(16)8-2-4-15(5-3-8)11-13-6-9(7-14-11)12(17)18/h6-8,17-18H,2-5H2,1H3.
What are the key properties of [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 265.08 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 75201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).