3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid

C15H17NO4 — CID 104501884

IUPAC3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
SMILESCC1CC(=O)N(c2ccc(C(C)CC(=O)O)cc2)C1=O
InChIInChI=1S/C15H17NO4/c1-9(8-14(18)19)11-3-5-12(6-4-11)16-13(17)7-10(2)15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyLWNLSAPOUFDGFC-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.16
Rot. Bonds4

About 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid

3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid (PubChem CID 104501884) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
PubChem CID104501884
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
SMILESCC1CC(=O)N(c2ccc(C(C)CC(=O)O)cc2)C1=O
InChIInChI=1S/C15H17NO4/c1-9(8-14(18)19)11-3-5-12(6-4-11)16-13(17)7-10(2)15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyLWNLSAPOUFDGFC-UHFFFAOYSA-N
XLogP2.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.16
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 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid?
The IUPAC name of 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid (CID 104501884) is 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid is CC1CC(=O)N(c2ccc(C(C)CC(=O)O)cc2)C1=O.
What is the InChIKey of 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid?
The InChIKey is LWNLSAPOUFDGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(8-14(18)19)11-3-5-12(6-4-11)16-13(17)7-10(2)15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid?
3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 104501884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).