3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

C14H21BO4S — CID 170815942

IUPAC3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C14H21BO4S/c1-9-6-7-11(20-9)10(8-12(16)17)15-18-13(2,3)14(4,5)19-15/h6-7,10H,8H2,1-5H3,(H,16,17)
InChIKeyYWEIODDKLYPUSO-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.25
Rot. Bonds4

About 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815942) has the molecular formula C14H21BO4S and a molecular weight of 296.20 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815942
Molecular FormulaC14H21BO4S
Molecular Weight296.20 g/mol
Exact Mass296.13
IUPAC Name3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C14H21BO4S/c1-9-6-7-11(20-9)10(8-12(16)17)15-18-13(2,3)14(4,5)19-15/h6-7,10H,8H2,1-5H3,(H,16,17)
InChIKeyYWEIODDKLYPUSO-UHFFFAOYSA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
methyl 3-(5-chlorothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816546
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815776
3-(5-methyl-1H-pyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816003
3-(2-hydroxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815834
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815930
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815918
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815942) is 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is Cc1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is YWEIODDKLYPUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO4S/c1-9-6-7-11(20-9)10(8-12(16)17)15-18-13(2,3)14(4,5)19-15/h6-7,10H,8H2,1-5H3,(H,16,17).
What are the key properties of 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 296.20 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).