(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid

C16H29BN2O5 — CID 45382218

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cnn(CCOC2CCCCO2)c1
InChIInChI=1S/C16H29BN2O5/c1-15(2,20)16(3,4)24-17(21)13-11-18-19(12-13)8-10-23-14-7-5-6-9-22-14/h11-12,14,20-21H,5-10H2,1-4H3
InChIKeyRVJPUWIRGSVHLM-UHFFFAOYSA-N
MW340.23 g/mol
LogP0.68
Rot. Bonds8

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid (PubChem CID 45382218) has the molecular formula C16H29BN2O5 and a molecular weight of 340.23 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid
PubChem CID45382218
Molecular FormulaC16H29BN2O5
Molecular Weight340.23 g/mol
Exact Mass340.22
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cnn(CCOC2CCCCO2)c1
InChIInChI=1S/C16H29BN2O5/c1-15(2,20)16(3,4)24-17(21)13-11-18-19(12-13)8-10-23-14-7-5-6-9-22-14/h11-12,14,20-21H,5-10H2,1-4H3
InChIKeyRVJPUWIRGSVHLM-UHFFFAOYSA-N
XLogP0.68
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[2-[(2S)-oxan-2-yl]oxyethyl]pyrazole
CID 99799549
[1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90113573
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747
3-tert-butyl-1-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]pyrazol-5-amine
CID 86687174
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid
CID 99773848
1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]propan-1-ol
CID 113482722
2-methyl-N-[[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 66191878
6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 89443564
4-(diethoxymethyl)-1-[2-(oxan-2-yloxy)ethyl]triazole
CID 66215547
1-(oxan-2-yl)-3-[2-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]ethenyl]indazol-5-ol
CID 66831605
4-bromo-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129379720
5-iodo-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 86687194

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid (CID 45382218) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid is CC(C)(O)C(C)(C)OB(O)c1cnn(CCOC2CCCCO2)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid?
The InChIKey is RVJPUWIRGSVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BN2O5/c1-15(2,20)16(3,4)24-17(21)13-11-18-19(12-13)8-10-23-14-7-5-6-9-22-14/h11-12,14,20-21H,5-10H2,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid has a molecular weight of 340.23 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid is sourced from PubChem (CID 45382218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).