[(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid

C21H23BN2O4 — CID 163993653

IUPAC[(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid
SMILESCc1ccc(/C=C(/NC(=O)C2CCC(=O)N2c2ccccc2)B(O)O)c(C)c1
InChIInChI=1S/C21H23BN2O4/c1-14-8-9-16(15(2)12-14)13-19(22(27)28)23-21(26)18-10-11-20(25)24(18)17-6-4-3-5-7-17/h3-9,12-13,18,27-28H,10-11H2,1-2H3,(H,23,26)/b19-13+
InChIKeyUCUBUDPKNKQKMY-CPNJWEJPSA-N
MW378.24 g/mol
LogP1.97
Rot. Bonds5

About [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid

[(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid (PubChem CID 163993653) has the molecular formula C21H23BN2O4 and a molecular weight of 378.24 g/mol. Its IUPAC name is [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid.

Molecular Properties

Compound Name[(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid
PubChem CID163993653
Molecular FormulaC21H23BN2O4
Molecular Weight378.24 g/mol
Exact Mass378.18
IUPAC Name[(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid
SMILESCc1ccc(/C=C(/NC(=O)C2CCC(=O)N2c2ccccc2)B(O)O)c(C)c1
InChIInChI=1S/C21H23BN2O4/c1-14-8-9-16(15(2)12-14)13-19(22(27)28)23-21(26)18-10-11-20(25)24(18)17-6-4-3-5-7-17/h3-9,12-13,18,27-28H,10-11H2,1-2H3,(H,23,26)/b19-13+
InChIKeyUCUBUDPKNKQKMY-CPNJWEJPSA-N
XLogP1.97
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid?
The IUPAC name of [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid (CID 163993653) is [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid.
What is the SMILES notation for [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid?
The canonical SMILES for [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid is Cc1ccc(/C=C(/NC(=O)C2CCC(=O)N2c2ccccc2)B(O)O)c(C)c1.
What is the InChIKey of [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid?
The InChIKey is UCUBUDPKNKQKMY-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H23BN2O4/c1-14-8-9-16(15(2)12-14)13-19(22(27)28)23-21(26)18-10-11-20(25)24(18)17-6-4-3-5-7-17/h3-9,12-13,18,27-28H,10-11H2,1-2H3,(H,23,26)/b19-13+.
What are the key properties of [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid?
[(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid has a molecular weight of 378.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2,4-dimethylphenyl)-1-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]ethenyl]boronic acid is sourced from PubChem (CID 163993653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).