(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C13H22BNO3 — CID 90014189

IUPAC(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCc1ncccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H22BNO3/c1-6-11-10(8-7-9-15-11)14(17)18-13(4,5)12(2,3)16/h7-9,16-17H,6H2,1-5H3
InChIKeyHYCIUBPKPZSNOG-UHFFFAOYSA-N
MW251.13 g/mol
LogP0.90
Rot. Bonds5

About (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 90014189) has the molecular formula C13H22BNO3 and a molecular weight of 251.13 g/mol. Its IUPAC name is (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID90014189
Molecular FormulaC13H22BNO3
Molecular Weight251.13 g/mol
Exact Mass251.17
IUPAC Name(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCc1ncccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H22BNO3/c1-6-11-10(8-7-9-15-11)14(17)18-13(4,5)12(2,3)16/h7-9,16-17H,6H2,1-5H3
InChIKeyHYCIUBPKPZSNOG-UHFFFAOYSA-N
XLogP0.90
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-Hexylpyridine
CID 70797
2-Methyl-4-(pyridin-2-yl)but-3-yn-2-ol
CID 698810
2-Methyl-4-(6-methyl-3-pyridinyl)-3-butyn-2-ol
CID 99358
2-Isopropenylpyridine
CID 81007
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734648
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734656
2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067063
2-Heptylpyridine
CID 72919
2-Nonylpyridine
CID 82697
2-Methylpyridine-5-boronic acid
CID 2763081
2-Methylpyridine-4-boronic acid
CID 4192664
Pyridine-2-boronic acid, pinacol ester
CID 11241171

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 90014189) is (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCc1ncccc1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is HYCIUBPKPZSNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-6-11-10(8-7-9-15-11)14(17)18-13(4,5)12(2,3)16/h7-9,16-17H,6H2,1-5H3.
What are the key properties of (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 251.13 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 90014189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).