(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid

C9H16BNO4 — CID 68722102

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cocn1
InChIInChI=1S/C9H16BNO4/c1-8(2,12)9(3,4)15-10(13)7-5-14-6-11-7/h5-6,12-13H,1-4H3
InChIKeyKJNQUDAIGZJCEV-UHFFFAOYSA-N
MW213.04 g/mol
LogP-0.07
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid (PubChem CID 68722102) has the molecular formula C9H16BNO4 and a molecular weight of 213.04 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid
PubChem CID68722102
Molecular FormulaC9H16BNO4
Molecular Weight213.04 g/mol
Exact Mass213.12
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cocn1
InChIInChI=1S/C9H16BNO4/c1-8(2,12)9(3,4)15-10(13)7-5-14-6-11-7/h5-6,12-13H,1-4H3
InChIKeyKJNQUDAIGZJCEV-UHFFFAOYSA-N
XLogP-0.07
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.04
LogP ≤ 5-0.07
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-(1,3-oxazol-4-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid (CID 68722102) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid is CC(C)(O)C(C)(C)OB(O)c1cocn1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid?
The InChIKey is KJNQUDAIGZJCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BNO4/c1-8(2,12)9(3,4)15-10(13)7-5-14-6-11-7/h5-6,12-13H,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid has a molecular weight of 213.04 g/mol, XLogP of -0.07, 4 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-(1,3-oxazol-4-yl)borinic acid is sourced from PubChem (CID 68722102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).