2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid

C11H13NO4 — CID 79845921

IUPAC2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid
SMILESCC1=CC(=O)N(C2(CC(=O)O)CCC2)C1=O
InChIInChI=1S/C11H13NO4/c1-7-5-8(13)12(10(7)16)11(3-2-4-11)6-9(14)15/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeyRHELDBWIOBOMNS-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.70
Rot. Bonds3

About 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid

2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid (PubChem CID 79845921) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid
PubChem CID79845921
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid
SMILESCC1=CC(=O)N(C2(CC(=O)O)CCC2)C1=O
InChIInChI=1S/C11H13NO4/c1-7-5-8(13)12(10(7)16)11(3-2-4-11)6-9(14)15/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeyRHELDBWIOBOMNS-UHFFFAOYSA-N
XLogP0.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.70
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-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid (CID 79845921) is 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid is CC1=CC(=O)N(C2(CC(=O)O)CCC2)C1=O.
What is the InChIKey of 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid?
The InChIKey is RHELDBWIOBOMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-5-8(13)12(10(7)16)11(3-2-4-11)6-9(14)15/h5H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid?
2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid has a molecular weight of 223.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclobutyl]acetic acid is sourced from PubChem (CID 79845921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).