(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid

C12H24BNO3 — CID 52911307

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid
SMILESCN1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C12H24BNO3/c1-11(2,15)12(3,4)17-13(16)10-6-8-14(5)9-7-10/h6,15-16H,7-9H2,1-5H3
InChIKeyPULNVBKQOUMGNJ-UHFFFAOYSA-N
MW241.14 g/mol
LogP0.83
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid (PubChem CID 52911307) has the molecular formula C12H24BNO3 and a molecular weight of 241.14 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid
PubChem CID52911307
Molecular FormulaC12H24BNO3
Molecular Weight241.14 g/mol
Exact Mass241.18
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid
SMILESCN1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C12H24BNO3/c1-11(2,15)12(3,4)17-13(16)10-6-8-14(5)9-7-10/h6,15-16H,7-9H2,1-5H3
InChIKeyPULNVBKQOUMGNJ-UHFFFAOYSA-N
XLogP0.83
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 50.83
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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid (CID 52911307) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid is CN1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid?
The InChIKey is PULNVBKQOUMGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BNO3/c1-11(2,15)12(3,4)17-13(16)10-6-8-14(5)9-7-10/h6,15-16H,7-9H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid has a molecular weight of 241.14 g/mol, XLogP of 0.83, 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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid is sourced from PubChem (CID 52911307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).