(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride

C11H20BClN2O3 — CID 131697685

IUPAC(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(N)nc1.Cl
InChIInChI=1S/C11H19BN2O3.ClH/c1-10(2,15)11(3,4)17-12(16)8-5-6-9(13)14-7-8;/h5-7,15-16H,1-4H3,(H2,13,14);1H
InChIKeyVTJUNDKQQYPPLS-UHFFFAOYSA-N
MW274.56 g/mol
LogP0.34
Rot. Bonds4

About (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride

(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride (PubChem CID 131697685) has the molecular formula C11H20BClN2O3 and a molecular weight of 274.56 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
PubChem CID131697685
Molecular FormulaC11H20BClN2O3
Molecular Weight274.56 g/mol
Exact Mass274.13
IUPAC Name(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(N)nc1.Cl
InChIInChI=1S/C11H19BN2O3.ClH/c1-10(2,15)11(3,4)17-12(16)8-5-6-9(13)14-7-8;/h5-7,15-16H,1-4H3,(H2,13,14);1H
InChIKeyVTJUNDKQQYPPLS-UHFFFAOYSA-N
XLogP0.34
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.56
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 121000604
(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 53393168
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid
CID 56844435
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]borinic acid
CID 67514399
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid
CID 51358262
[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844386
[6-[(2R)-4-ethoxycarbonylpiperazin-2-yl]-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 125121722
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid
CID 154809963
(3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 171371133
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride?
The IUPAC name of (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride (CID 131697685) is (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride.
What is the SMILES notation for (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride?
The canonical SMILES for (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride is CC(C)(O)C(C)(C)OB(O)c1ccc(N)nc1.Cl.
What is the InChIKey of (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride?
The InChIKey is VTJUNDKQQYPPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BN2O3.ClH/c1-10(2,15)11(3,4)17-12(16)8-5-6-9(13)14-7-8;/h5-7,15-16H,1-4H3,(H2,13,14);1H.
What are the key properties of (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride?
(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride has a molecular weight of 274.56 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride is sourced from PubChem (CID 131697685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).