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

C17H21BO4 — CID 170815807

IUPAC3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESC#Cc1ccccc1C(CC(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BO4/c1-6-12-9-7-8-10-13(12)14(11-15(19)20)18-21-16(2,3)17(4,5)22-18/h1,7-10,14H,11H2,2-5H3,(H,19,20)
InChIKeyJDDKGPQABUDJQU-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.86
Rot. Bonds4

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

3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815807) has the molecular formula C17H21BO4 and a molecular weight of 300.16 g/mol. Its IUPAC name is 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815807
Molecular FormulaC17H21BO4
Molecular Weight300.16 g/mol
Exact Mass300.15
IUPAC Name3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESC#Cc1ccccc1C(CC(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BO4/c1-6-12-9-7-8-10-13(12)14(11-15(19)20)18-21-16(2,3)17(4,5)22-18/h1,7-10,14H,11H2,2-5H3,(H,19,20)
InChIKeyJDDKGPQABUDJQU-UHFFFAOYSA-N
XLogP2.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815789
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
3-(2-pyrrolidin-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815668
3-(2-chloro-3-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815823
3-quinolin-8-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815844
3-(1-benzothiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816036
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
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-(2,5-dimethylthiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816037

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815807) is 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is C#Cc1ccccc1C(CC(=O)O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is JDDKGPQABUDJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO4/c1-6-12-9-7-8-10-13(12)14(11-15(19)20)18-21-16(2,3)17(4,5)22-18/h1,7-10,14H,11H2,2-5H3,(H,19,20).
What are the key properties of 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 300.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).