(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid

C14H24BNO4 — CID 154809963

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid
SMILESCC(C)n1cc(B(O)OC(C)(C)C(C)(C)O)ccc1=O
InChIInChI=1S/C14H24BNO4/c1-10(2)16-9-11(7-8-12(16)17)15(19)20-14(5,6)13(3,4)18/h7-10,18-19H,1-6H3
InChIKeyQTATUFUCFRLSLE-UHFFFAOYSA-N
MW281.16 g/mol
LogP0.68
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid (PubChem CID 154809963) has the molecular formula C14H24BNO4 and a molecular weight of 281.16 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid
PubChem CID154809963
Molecular FormulaC14H24BNO4
Molecular Weight281.16 g/mol
Exact Mass281.18
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid
SMILESCC(C)n1cc(B(O)OC(C)(C)C(C)(C)O)ccc1=O
InChIInChI=1S/C14H24BNO4/c1-10(2)16-9-11(7-8-12(16)17)15(19)20-14(5,6)13(3,4)18/h7-10,18-19H,1-6H3
InChIKeyQTATUFUCFRLSLE-UHFFFAOYSA-N
XLogP0.68
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid (CID 154809963) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid is CC(C)n1cc(B(O)OC(C)(C)C(C)(C)O)ccc1=O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid?
The InChIKey is QTATUFUCFRLSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BNO4/c1-10(2)16-9-11(7-8-12(16)17)15(19)20-14(5,6)13(3,4)18/h7-10,18-19H,1-6H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid has a molecular weight of 281.16 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid is sourced from PubChem (CID 154809963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).