(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid

C15H20BNO3 — CID 51358262

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C15H20BNO3/c1-14(2,18)15(3,4)20-16(19)12-9-11-7-5-6-8-13(11)17-10-12/h5-10,18-19H,1-4H3
InChIKeyBVMHEGHYKAPYCD-UHFFFAOYSA-N
MW273.14 g/mol
LogP1.49
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid (PubChem CID 51358262) has the molecular formula C15H20BNO3 and a molecular weight of 273.14 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid
PubChem CID51358262
Molecular FormulaC15H20BNO3
Molecular Weight273.14 g/mol
Exact Mass273.15
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C15H20BNO3/c1-14(2,18)15(3,4)20-16(19)12-9-11-7-5-6-8-13(11)17-10-12/h5-10,18-19H,1-4H3
InChIKeyBVMHEGHYKAPYCD-UHFFFAOYSA-N
XLogP1.49
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 51.49
H-Bond Donors ≤ 52
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-quinolin-3-ylborinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid (CID 51358262) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid is CC(C)(O)C(C)(C)OB(O)c1cnc2ccccc2c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid?
The InChIKey is BVMHEGHYKAPYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO3/c1-14(2,18)15(3,4)20-16(19)12-9-11-7-5-6-8-13(11)17-10-12/h5-10,18-19H,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid has a molecular weight of 273.14 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 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-quinolin-3-ylborinic acid is sourced from PubChem (CID 51358262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).