(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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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).