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

C15H21BO6S — CID 170815930

IUPAC3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCOC(=O)c1csc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H21BO6S/c1-14(2)15(3,4)22-16(21-14)10(7-12(17)18)11-6-9(8-23-11)13(19)20-5/h6,8,10H,7H2,1-5H3,(H,17,18)
InChIKeyOVZFJEWAYOSQKJ-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.72
Rot. Bonds5

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

3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815930) has the molecular formula C15H21BO6S and a molecular weight of 340.21 g/mol. Its IUPAC name is 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815930
Molecular FormulaC15H21BO6S
Molecular Weight340.21 g/mol
Exact Mass340.12
IUPAC Name3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCOC(=O)c1csc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H21BO6S/c1-14(2)15(3,4)22-16(21-14)10(7-12(17)18)11-6-9(8-23-11)13(19)20-5/h6,8,10H,7H2,1-5H3,(H,17,18)
InChIKeyOVZFJEWAYOSQKJ-UHFFFAOYSA-N
XLogP2.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815918
3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815942
3-(2,5-dimethylthiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816037
3-(1-benzothiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816036
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
methyl 3-(5-chlorothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816546
methyl 3-(1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816529
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-(3,5-dimethyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815919
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid
CID 170816074
3-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815776
3-(2-hydroxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815834

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815930) is 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is COC(=O)c1csc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is OVZFJEWAYOSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO6S/c1-14(2)15(3,4)22-16(21-14)10(7-12(17)18)11-6-9(8-23-11)13(19)20-5/h6,8,10H,7H2,1-5H3,(H,17,18).
What are the key properties of 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 340.21 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).