3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid

C9H10FNO4 — CID 167333148

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
SMILESCC1=C(C)C(=O)N(CC(F)C(=O)O)C1=O
InChIInChI=1S/C9H10FNO4/c1-4-5(2)8(13)11(7(4)12)3-6(10)9(14)15/h6H,3H2,1-2H3,(H,14,15)
InChIKeyKRNJXXMQYCUNTL-UHFFFAOYSA-N
MW215.18 g/mol
LogP0.11
Rot. Bonds3

About 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid (PubChem CID 167333148) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
PubChem CID167333148
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
SMILESCC1=C(C)C(=O)N(CC(F)C(=O)O)C1=O
InChIInChI=1S/C9H10FNO4/c1-4-5(2)8(13)11(7(4)12)3-6(10)9(14)15/h6H,3H2,1-2H3,(H,14,15)
InChIKeyKRNJXXMQYCUNTL-UHFFFAOYSA-N
XLogP0.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid (CID 167333148) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid is CC1=C(C)C(=O)N(CC(F)C(=O)O)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid?
The InChIKey is KRNJXXMQYCUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4/c1-4-5(2)8(13)11(7(4)12)3-6(10)9(14)15/h6H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid has a molecular weight of 215.18 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid is sourced from PubChem (CID 167333148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).