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

C11H22BNO3 — CID 56844371

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCNCC1
InChIInChI=1S/C11H22BNO3/c1-10(2,14)11(3,4)16-12(15)9-5-7-13-8-6-9/h5,13-15H,6-8H2,1-4H3
InChIKeyPZGQLLILLVUKER-UHFFFAOYSA-N
MW227.11 g/mol
LogP0.49
Rot. Bonds4

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

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid (PubChem CID 56844371) has the molecular formula C11H22BNO3 and a molecular weight of 227.11 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid
PubChem CID56844371
Molecular FormulaC11H22BNO3
Molecular Weight227.11 g/mol
Exact Mass227.17
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCNCC1
InChIInChI=1S/C11H22BNO3/c1-10(2,14)11(3,4)16-12(15)9-5-7-13-8-6-9/h5,13-15H,6-8H2,1-4H3
InChIKeyPZGQLLILLVUKER-UHFFFAOYSA-N
XLogP0.49
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 50.49
H-Bond Donors ≤ 53
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-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid (CID 56844371) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid is CC(C)(O)C(C)(C)OB(O)C1=CCNCC1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid?
The InChIKey is PZGQLLILLVUKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BNO3/c1-10(2,14)11(3,4)16-12(15)9-5-7-13-8-6-9/h5,13-15H,6-8H2,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,2,3,6-tetrahydropyridin-4-yl)borinic acid has a molecular weight of 227.11 g/mol, XLogP of 0.49, 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 is sourced from PubChem (CID 56844371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).