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

C12H18BN3O5 — CID 142799088

IUPAC[2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1(C)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C12H18BN3O5/c1-12(10(17)20-2)3-5-16(6-4-12)11-14-7-9(8-15-11)21-13(18)19/h7-8,18-19H,3-6H2,1-2H3
InChIKeyYKROHXWDSZSQED-UHFFFAOYSA-N
MW295.10 g/mol
LogP-0.40
Rot. Bonds4

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

[2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (PubChem CID 142799088) has the molecular formula C12H18BN3O5 and a molecular weight of 295.10 g/mol. Its IUPAC name is [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
PubChem CID142799088
Molecular FormulaC12H18BN3O5
Molecular Weight295.10 g/mol
Exact Mass295.13
IUPAC Name[2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1(C)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C12H18BN3O5/c1-12(10(17)20-2)3-5-16(6-4-12)11-14-7-9(8-15-11)21-13(18)19/h7-8,18-19H,3-6H2,1-2H3
InChIKeyYKROHXWDSZSQED-UHFFFAOYSA-N
XLogP-0.40
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 5-0.40
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
{2-[4-Ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl}boronic acid
CID 131735237
Ethyl 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 135383169
ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 142475946
Methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 142475989
[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
4-Ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 113432067
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
4-Methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 63207908

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (CID 142799088) is [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is COC(=O)C1(C)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The InChIKey is YKROHXWDSZSQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O5/c1-12(10(17)20-2)3-5-16(6-4-12)11-14-7-9(8-15-11)21-13(18)19/h7-8,18-19H,3-6H2,1-2H3.
What are the key properties of [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
[2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid has a molecular weight of 295.10 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142799088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).