[2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

C12H18BN3O4 — CID 131735233

IUPAC[2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)C1CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C12H18BN3O4/c1-2-20-11(17)9-3-5-16(6-4-9)12-14-7-10(8-15-12)13(18)19/h7-9,18-19H,2-6H2,1H3
InChIKeyLBZLPLQWHYJDOV-UHFFFAOYSA-N
MW279.10 g/mol
LogP-1.06
Rot. Bonds4

About [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

[2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 131735233) has the molecular formula C12H18BN3O4 and a molecular weight of 279.10 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
PubChem CID131735233
Molecular FormulaC12H18BN3O4
Molecular Weight279.10 g/mol
Exact Mass279.14
IUPAC Name[2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)C1CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C12H18BN3O4/c1-2-20-11(17)9-3-5-16(6-4-9)12-14-7-10(8-15-12)13(18)19/h7-9,18-19H,2-6H2,1H3
InChIKeyLBZLPLQWHYJDOV-UHFFFAOYSA-N
XLogP-1.06
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (CID 131735233) is [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is CCOC(=O)C1CCN(c2ncc(B(O)O)cn2)CC1.
What is the InChIKey of [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is LBZLPLQWHYJDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O4/c1-2-20-11(17)9-3-5-16(6-4-9)12-14-7-10(8-15-12)13(18)19/h7-9,18-19H,2-6H2,1H3.
What are the key properties of [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
[2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 279.10 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 131735233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).