2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid

C13H13NO4 — CID 4290942

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C13H13NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)
InChIKeyDDXLPPHPGAWXPI-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.83
Rot. Bonds4

About 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid (PubChem CID 4290942) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid
PubChem CID4290942
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C13H13NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)
InChIKeyDDXLPPHPGAWXPI-UHFFFAOYSA-N
XLogP0.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid (CID 4290942) is 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid?
The InChIKey is DDXLPPHPGAWXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 4290942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).