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

C12H17BFN3O5 — CID 142793898

IUPAC[2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C1(F)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C12H17BFN3O5/c1-2-21-10(18)12(14)3-5-17(6-4-12)11-15-7-9(8-16-11)22-13(19)20/h7-8,19-20H,2-6H2,1H3
InChIKeyBLRHZBFMCIZPHD-UHFFFAOYSA-N
MW313.09 g/mol
LogP-0.30
Rot. Bonds5

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

[2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (PubChem CID 142793898) has the molecular formula C12H17BFN3O5 and a molecular weight of 313.09 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
PubChem CID142793898
Molecular FormulaC12H17BFN3O5
Molecular Weight313.09 g/mol
Exact Mass313.12
IUPAC Name[2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C1(F)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C12H17BFN3O5/c1-2-21-10(18)12(14)3-5-17(6-4-12)11-15-7-9(8-16-11)22-13(19)20/h7-8,19-20H,2-6H2,1H3
InChIKeyBLRHZBFMCIZPHD-UHFFFAOYSA-N
XLogP-0.30
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 5-0.30
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

Ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
CID 66976947
[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
Ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 90047631
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
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 4-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382866
Ethyl 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 135383169
Ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135383221

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (CID 142793898) is [2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is CCOC(=O)C1(F)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The InChIKey is BLRHZBFMCIZPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFN3O5/c1-2-21-10(18)12(14)3-5-17(6-4-12)11-15-7-9(8-16-11)22-13(19)20/h7-8,19-20H,2-6H2,1H3.
What are the key properties of [2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
[2-(4-ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid has a molecular weight of 313.09 g/mol, XLogP of -0.30, 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-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142793898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).