3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid

C13H12ClNO4 — CID 3240976

IUPAC3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1C(=O)CCC1=O
InChIInChI=1S/C13H12ClNO4/c14-9-3-1-8(2-4-9)10(7-13(18)19)15-11(16)5-6-12(15)17/h1-4,10H,5-7H2,(H,18,19)
InChIKeyCXIWTSMKQUFYIR-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.00
Rot. Bonds4

About 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid

3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid (PubChem CID 3240976) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
PubChem CID3240976
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1C(=O)CCC1=O
InChIInChI=1S/C13H12ClNO4/c14-9-3-1-8(2-4-9)10(7-13(18)19)15-11(16)5-6-12(15)17/h1-4,10H,5-7H2,(H,18,19)
InChIKeyCXIWTSMKQUFYIR-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3790017
3-(4-Chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 4297390
1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
3-(4-Chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 90066267
2-(4-Chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 64065321
3-(4-Chlorophenyl)-3-acetamidopropanoic acid
CID 17525403
3-(4-Chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 45153574
3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid
CID 3140881
1-(4-Chlorophenethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2779686
1-[(1S)-1-(4-Chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 137944269
(2R,3R)-2-(2-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 6485997
2-(4-Chloro-3-fluorophenyl)piperidine-1,4-dicarboxylic acid
CID 66732307

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid (CID 3240976) is 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)N1C(=O)CCC1=O.
What is the InChIKey of 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The InChIKey is CXIWTSMKQUFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c14-9-3-1-8(2-4-9)10(7-13(18)19)15-11(16)5-6-12(15)17/h1-4,10H,5-7H2,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid has a molecular weight of 281.69 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 3240976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).