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

C13H20BN3O5 — CID 142793909

IUPAC[2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C1(C)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C13H20BN3O5/c1-3-21-11(18)13(2)4-6-17(7-5-13)12-15-8-10(9-16-12)22-14(19)20/h8-9,19-20H,3-7H2,1-2H3
InChIKeyCDXHIFCRFPWJIQ-UHFFFAOYSA-N
MW309.13 g/mol
LogP-0.01
Rot. Bonds5

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

[2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (PubChem CID 142793909) has the molecular formula C13H20BN3O5 and a molecular weight of 309.13 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
PubChem CID142793909
Molecular FormulaC13H20BN3O5
Molecular Weight309.13 g/mol
Exact Mass309.15
IUPAC Name[2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C1(C)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C13H20BN3O5/c1-3-21-11(18)13(2)4-6-17(7-5-13)12-15-8-10(9-16-12)22-14(19)20/h8-9,19-20H,3-7H2,1-2H3
InChIKeyCDXHIFCRFPWJIQ-UHFFFAOYSA-N
XLogP-0.01
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 5-0.01
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
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
Ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382591
Ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 135382786
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
Ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 55162045

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (CID 142793909) is [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is CCOC(=O)C1(C)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The InChIKey is CDXHIFCRFPWJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BN3O5/c1-3-21-11(18)13(2)4-6-17(7-5-13)12-15-8-10(9-16-12)22-14(19)20/h8-9,19-20H,3-7H2,1-2H3.
What are the key properties of [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
[2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid has a molecular weight of 309.13 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142793909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).