(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid

C12H19BO5S — CID 56844742

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid
SMILESCOC(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)s1
InChIInChI=1S/C12H19BO5S/c1-11(2,15)12(3,4)18-13(16)9-7-6-8(19-9)10(14)17-5/h6-7,15-16H,1-5H3
InChIKeySHXXBJMTAOLHEK-UHFFFAOYSA-N
MW286.16 g/mol
LogP0.79
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid (PubChem CID 56844742) has the molecular formula C12H19BO5S and a molecular weight of 286.16 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid
PubChem CID56844742
Molecular FormulaC12H19BO5S
Molecular Weight286.16 g/mol
Exact Mass286.10
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid
SMILESCOC(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)s1
InChIInChI=1S/C12H19BO5S/c1-11(2,15)12(3,4)18-13(16)9-7-6-8(19-9)10(14)17-5/h6-7,15-16H,1-5H3
InChIKeySHXXBJMTAOLHEK-UHFFFAOYSA-N
XLogP0.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 11993593
Methyl 5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703107
5-(Methoxycarbonyl)thiophene-2-boronic acid
CID 11600797
Thiophene-2,5-dicarboxylic acid mono tert butylester
CID 28309104
5-(Methoxycarbonyl)thiophene-3-boronic acid
CID 44118616
Methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703109
Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 52911233
Methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 58046399
Methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703108
Methyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46702783
Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46702784
[2-(Methoxycarbonyl)thiophen-3-yl]boronic acid
CID 101877465

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid (CID 56844742) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid is COC(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)s1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid?
The InChIKey is SHXXBJMTAOLHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO5S/c1-11(2,15)12(3,4)18-13(16)9-7-6-8(19-9)10(14)17-5/h6-7,15-16H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid has a molecular weight of 286.16 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid is sourced from PubChem (CID 56844742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).