(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride

C11H23BClNO3 — CID 56844370

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCNCC1.Cl
InChIInChI=1S/C11H22BNO3.ClH/c1-10(2,14)11(3,4)16-12(15)9-5-7-13-8-6-9;/h5,13-15H,6-8H2,1-4H3;1H
InChIKeyVFMXRYDTMQHONH-UHFFFAOYSA-N
MW263.57 g/mol
LogP0.91
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride (PubChem CID 56844370) has the molecular formula C11H23BClNO3 and a molecular weight of 263.57 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride
PubChem CID56844370
Molecular FormulaC11H23BClNO3
Molecular Weight263.57 g/mol
Exact Mass263.15
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCNCC1.Cl
InChIInChI=1S/C11H22BNO3.ClH/c1-10(2,14)11(3,4)16-12(15)9-5-7-13-8-6-9;/h5,13-15H,6-8H2,1-4H3;1H
InChIKeyVFMXRYDTMQHONH-UHFFFAOYSA-N
XLogP0.91
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,2,3,6-Tetrahydropyridine-4-boronic acid, pinacol ester hydrochloride
CID 49761084
1,2,3,6-Tetrahydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 21105461
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid
CID 52911307
(3-Hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid
CID 56844371
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridinium chloride
CID 66742805
CID 70875232
CID 70875232
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 71193478
(3-Hydroxy-2,3-dimethylbutan-2-yl)oxy-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)borinic acid
CID 89511947
CID 89513596
CID 89513596
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride
CID 89808529
(3-Hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)borinic acid
CID 123260360
CID 123867930
CID 123867930

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride (CID 56844370) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride is CC(C)(O)C(C)(C)OB(O)C1=CCNCC1.Cl.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride?
The InChIKey is VFMXRYDTMQHONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BNO3.ClH/c1-10(2,14)11(3,4)16-12(15)9-5-7-13-8-6-9;/h5,13-15H,6-8H2,1-4H3;1H.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride has a molecular weight of 263.57 g/mol, XLogP of 0.91, 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-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid;hydrochloride is sourced from PubChem (CID 56844370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).