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

C11H16BN3O6 — CID 142793913

IUPAC[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1(O)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C11H16BN3O6/c1-20-9(16)11(17)2-4-15(5-3-11)10-13-6-8(7-14-10)21-12(18)19/h6-7,17-19H,2-5H2,1H3
InChIKeyLDLVENHTCXOEFN-UHFFFAOYSA-N
MW297.08 g/mol
LogP-1.67
Rot. Bonds4

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

[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (PubChem CID 142793913) has the molecular formula C11H16BN3O6 and a molecular weight of 297.08 g/mol. Its IUPAC name is [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
PubChem CID142793913
Molecular FormulaC11H16BN3O6
Molecular Weight297.08 g/mol
Exact Mass297.11
IUPAC Name[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1(O)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C11H16BN3O6/c1-20-9(16)11(17)2-4-15(5-3-11)10-13-6-8(7-14-10)21-12(18)19/h6-7,17-19H,2-5H2,1H3
InChIKeyLDLVENHTCXOEFN-UHFFFAOYSA-N
XLogP-1.67
TPSA125.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.08
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
CID 56879120
Ethyl 4-fluoro-1-(5-hydroxypyrimidin-2-yl)piperidine-4-carboxylate
CID 90046862
1-(5-Fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid
CID 142476002
[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-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate
CID 66977187
Methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxy-piperidine-4-carboxylate
CID 66977198
1-(5-Bromopyrimidin-2-yl)-4-methoxy-piperidine-4-carboxylic acid
CID 66977208
(2-(4-Hydroxy-4-(methoxycarbonyl)piperidin-1-yl)pyrimidin-5-yl)boronic acid
CID 89923822
CID 89923823
CID 89923823
CID 89924546
CID 89924546
{2-[4-Methoxy-4-(methoxycarbonyl)piperidin-1-yl]pyrimidin-5-yl}boronic acid
CID 131735238

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (CID 142793913) is [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is COC(=O)C1(O)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The InChIKey is LDLVENHTCXOEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN3O6/c1-20-9(16)11(17)2-4-15(5-3-11)10-13-6-8(7-14-10)21-12(18)19/h6-7,17-19H,2-5H2,1H3.
What are the key properties of [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid has a molecular weight of 297.08 g/mol, XLogP of -1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142793913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).