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

C11H16BN3O5 — CID 142793899

IUPAC[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C11H16BN3O5/c1-19-10(16)8-2-4-15(5-3-8)11-13-6-9(7-14-11)20-12(17)18/h6-8,17-18H,2-5H2,1H3
InChIKeyNSGLXCCSBRRWBO-UHFFFAOYSA-N
MW281.08 g/mol
LogP-0.79
Rot. Bonds4

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

[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (PubChem CID 142793899) has the molecular formula C11H16BN3O5 and a molecular weight of 281.08 g/mol. Its IUPAC name is [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
PubChem CID142793899
Molecular FormulaC11H16BN3O5
Molecular Weight281.08 g/mol
Exact Mass281.12
IUPAC Name[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C11H16BN3O5/c1-19-10(16)8-2-4-15(5-3-8)11-13-6-9(7-14-11)20-12(17)18/h6-8,17-18H,2-5H2,1H3
InChIKeyNSGLXCCSBRRWBO-UHFFFAOYSA-N
XLogP-0.79
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.08
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 89924179
Ethyl 4-fluoro-1-(5-hydroxypyrimidin-2-yl)piperidine-4-carboxylate
CID 90046862
Methyl 1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 112703074
1-(5-Fluoro-2-pyrimidinyl)-4-piperidinecarboxylic acid ethyl ester
CID 113286004
{2-[4-Ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl}boronic acid
CID 131735237
[2-[4-Ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
CID 142793896
[2-(4-Ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
CID 142793898
Ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 55162045
Methyl 1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyrimidin-2-YL)piperidine-4-carboxylate
CID 57416468
Methyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 63205818
Ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 67183238
Methyl 1-(5-ethylpyrimidin-2-yl)piperidine-4-carboxylate
CID 68785941

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (CID 142793899) is [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is COC(=O)C1CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The InChIKey is NSGLXCCSBRRWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN3O5/c1-19-10(16)8-2-4-15(5-3-8)11-13-6-9(7-14-11)20-12(17)18/h6-8,17-18H,2-5H2,1H3.
What are the key properties of [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
[2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid has a molecular weight of 281.08 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142793899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).