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

C17H25BO4 — CID 170815806

IUPAC3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C17H25BO4/c1-11-8-7-9-13(12(11)2)14(10-15(19)20)18-21-16(3,4)17(5,6)22-18/h7-9,14H,10H2,1-6H3,(H,19,20)
InChIKeyPIHSJJLZFHTITF-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.49
Rot. Bonds4

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

3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815806) has the molecular formula C17H25BO4 and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815806
Molecular FormulaC17H25BO4
Molecular Weight304.19 g/mol
Exact Mass304.18
IUPAC Name3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C17H25BO4/c1-11-8-7-9-13(12(11)2)14(10-15(19)20)18-21-16(3,4)17(5,6)22-18/h7-9,14H,10H2,1-6H3,(H,19,20)
InChIKeyPIHSJJLZFHTITF-UHFFFAOYSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815789
3-(2-chloro-3-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815823
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815807
3-quinolin-8-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815844
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
methyl 3-(3-fluoro-2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816341
3-(2-pyrrolidin-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815668
3-(2,5-dimethylthiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816037
3-(5-methyl-1H-pyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816003
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815806) is 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is Cc1cccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is PIHSJJLZFHTITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4/c1-11-8-7-9-13(12(11)2)14(10-15(19)20)18-21-16(3,4)17(5,6)22-18/h7-9,14H,10H2,1-6H3,(H,19,20).
What are the key properties of 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 304.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).