[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid

C13H20BN3O6 — CID 142793910

IUPAC[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C1(CO)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C13H20BN3O6/c1-2-22-11(19)13(9-18)3-5-17(6-4-13)12-15-7-10(8-16-12)23-14(20)21/h7-8,18,20-21H,2-6,9H2,1H3
InChIKeyGASKOIFTRNDUAA-UHFFFAOYSA-N
MW325.13 g/mol
LogP-1.03
Rot. Bonds6

About [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid

[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid (PubChem CID 142793910) has the molecular formula C13H20BN3O6 and a molecular weight of 325.13 g/mol. Its IUPAC name is [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
PubChem CID142793910
Molecular FormulaC13H20BN3O6
Molecular Weight325.13 g/mol
Exact Mass325.14
IUPAC Name[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C1(CO)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C13H20BN3O6/c1-2-22-11(19)13(9-18)3-5-17(6-4-13)12-15-7-10(8-16-12)23-14(20)21/h7-8,18,20-21H,2-6,9H2,1H3
InChIKeyGASKOIFTRNDUAA-UHFFFAOYSA-N
XLogP-1.03
TPSA125.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 5-1.03
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

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
[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
rel-(3S,4S)-1-(5-fluoro-2-pyrimidinyl)-3-hydroxy-4-propyl-4-piperidinecarboxylic acid
CID 135088115
[2-(4-Ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 89923723
[2-(4-Methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 89923873
{2-[4-(Ethoxycarbonyl)piperidin-1-yl]pyrimidin-5-yl}boronic acid
CID 131735233
{2-[4-Ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl}boronic acid
CID 131735236
{2-[4-Ethyl-4-(methoxycarbonyl)piperidin-1-yl]pyrimidin-5-yl}boronic acid
CID 131735239
1-(5-Boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 131849163
[2-(4-Methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
CID 142793899

Frequently Asked Questions

What is the IUPAC name of [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid (CID 142793910) is [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid is CCOC(=O)C1(CO)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The InChIKey is GASKOIFTRNDUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BN3O6/c1-2-22-11(19)13(9-18)3-5-17(6-4-13)12-15-7-10(8-16-12)23-14(20)21/h7-8,18,20-21H,2-6,9H2,1H3.
What are the key properties of [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid has a molecular weight of 325.13 g/mol, XLogP of -1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142793910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).