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

C13H17BF3N3O5 — CID 142793896

IUPAC[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C1(C(F)(F)F)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C13H17BF3N3O5/c1-2-24-10(21)12(13(15,16)17)3-5-20(6-4-12)11-18-7-9(8-19-11)25-14(22)23/h7-8,22-23H,2-6H2,1H3
InChIKeyRYPFDRUDWNIIQP-UHFFFAOYSA-N
MW363.10 g/mol
LogP0.54
Rot. Bonds5

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

[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid (PubChem CID 142793896) has the molecular formula C13H17BF3N3O5 and a molecular weight of 363.10 g/mol. Its IUPAC name is [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
PubChem CID142793896
Molecular FormulaC13H17BF3N3O5
Molecular Weight363.10 g/mol
Exact Mass363.12
IUPAC Name[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C1(C(F)(F)F)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C13H17BF3N3O5/c1-2-24-10(21)12(13(15,16)17)3-5-20(6-4-12)11-18-7-9(8-19-11)25-14(22)23/h7-8,22-23H,2-6H2,1H3
InChIKeyRYPFDRUDWNIIQP-UHFFFAOYSA-N
XLogP0.54
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.10
LogP ≤ 50.54
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
Ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 90047631
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
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

Frequently Asked Questions

What is the IUPAC name of [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid (CID 142793896) is [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid is CCOC(=O)C1(C(F)(F)F)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The InChIKey is RYPFDRUDWNIIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3N3O5/c1-2-24-10(21)12(13(15,16)17)3-5-20(6-4-12)11-18-7-9(8-19-11)25-14(22)23/h7-8,22-23H,2-6H2,1H3.
What are the key properties of [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid has a molecular weight of 363.10 g/mol, XLogP of 0.54, 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-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142793896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).