3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid

C11H15NO4 — CID 57094751

IUPAC3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC1=CC(=O)N(C(C(=O)O)C(C)(C)C)C1=O
InChIInChI=1S/C11H15NO4/c1-6-5-7(13)12(9(6)14)8(10(15)16)11(2,3)4/h5,8H,1-4H3,(H,15,16)
InChIKeyZEDOGDUXXYJQAN-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.80
Rot. Bonds2

About 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid

3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 57094751) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID57094751
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC1=CC(=O)N(C(C(=O)O)C(C)(C)C)C1=O
InChIInChI=1S/C11H15NO4/c1-6-5-7(13)12(9(6)14)8(10(15)16)11(2,3)4/h5,8H,1-4H3,(H,15,16)
InChIKeyZEDOGDUXXYJQAN-UHFFFAOYSA-N
XLogP0.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.80
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 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (CID 57094751) is 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is CC1=CC(=O)N(C(C(=O)O)C(C)(C)C)C1=O.
What is the InChIKey of 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is ZEDOGDUXXYJQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-6-5-7(13)12(9(6)14)8(10(15)16)11(2,3)4/h5,8H,1-4H3,(H,15,16).
What are the key properties of 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 57094751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).