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

C13H20BN3O4 — CID 131735239

IUPAC[2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCCC1(C(=O)OC)CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C13H20BN3O4/c1-3-13(11(18)21-2)4-6-17(7-5-13)12-15-8-10(9-16-12)14(19)20/h8-9,19-20H,3-7H2,1-2H3
InChIKeyRBYUMVWWNSJQEH-UHFFFAOYSA-N
MW293.13 g/mol
LogP-0.67
Rot. Bonds4

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

[2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 131735239) has the molecular formula C13H20BN3O4 and a molecular weight of 293.13 g/mol. Its IUPAC name is [2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
PubChem CID131735239
Molecular FormulaC13H20BN3O4
Molecular Weight293.13 g/mol
Exact Mass293.15
IUPAC Name[2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCCC1(C(=O)OC)CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C13H20BN3O4/c1-3-13(11(18)21-2)4-6-17(7-5-13)12-15-8-10(9-16-12)14(19)20/h8-9,19-20H,3-7H2,1-2H3
InChIKeyRBYUMVWWNSJQEH-UHFFFAOYSA-N
XLogP-0.67
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 5-0.67
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-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (CID 131735239) is [2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is CCC1(C(=O)OC)CCN(c2ncc(B(O)O)cn2)CC1.
What is the InChIKey of [2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is RBYUMVWWNSJQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BN3O4/c1-3-13(11(18)21-2)4-6-17(7-5-13)12-15-8-10(9-16-12)14(19)20/h8-9,19-20H,3-7H2,1-2H3.
What are the key properties of [2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
[2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 293.13 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethyl-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 131735239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).