(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid

C11H18BNO4 — CID 56844348

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc[nH]c(=O)c1
InChIInChI=1S/C11H18BNO4/c1-10(2,15)11(3,4)17-12(16)8-5-6-13-9(14)7-8/h5-7,15-16H,1-4H3,(H,13,14)
InChIKeyZQWRBAZEVJWWDC-UHFFFAOYSA-N
MW239.08 g/mol
LogP-0.37
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid (PubChem CID 56844348) has the molecular formula C11H18BNO4 and a molecular weight of 239.08 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid
PubChem CID56844348
Molecular FormulaC11H18BNO4
Molecular Weight239.08 g/mol
Exact Mass239.13
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc[nH]c(=O)c1
InChIInChI=1S/C11H18BNO4/c1-10(2,15)11(3,4)17-12(16)8-5-6-13-9(14)7-8/h5-7,15-16H,1-4H3,(H,13,14)
InChIKeyZQWRBAZEVJWWDC-UHFFFAOYSA-N
XLogP-0.37
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid (CID 56844348) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid is CC(C)(O)C(C)(C)OB(O)c1cc[nH]c(=O)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid?
The InChIKey is ZQWRBAZEVJWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNO4/c1-10(2,15)11(3,4)17-12(16)8-5-6-13-9(14)7-8/h5-7,15-16H,1-4H3,(H,13,14).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid has a molecular weight of 239.08 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid is sourced from PubChem (CID 56844348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).