2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid

C8H8FNO4 — CID 167333245

IUPAC2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CC(F)C(=O)O)C1=O
InChIInChI=1S/C8H8FNO4/c1-4-2-6(11)10(7(4)12)3-5(9)8(13)14/h2,5H,3H2,1H3,(H,13,14)
InChIKeyKVESLZBBKWTPLQ-UHFFFAOYSA-N
MW201.15 g/mol
LogP-0.28
Rot. Bonds3

About 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid

2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 167333245) has the molecular formula C8H8FNO4 and a molecular weight of 201.15 g/mol. Its IUPAC name is 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID167333245
Molecular FormulaC8H8FNO4
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CC(F)C(=O)O)C1=O
InChIInChI=1S/C8H8FNO4/c1-4-2-6(11)10(7(4)12)3-5(9)8(13)14/h2,5H,3H2,1H3,(H,13,14)
InChIKeyKVESLZBBKWTPLQ-UHFFFAOYSA-N
XLogP-0.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 2202857
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 160982732
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
CID 167333147
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333148
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
CID 167333244
2-fluoro-3-(5-oxo-2H-pyrrol-1-yl)propanoic acid
CID 169585341
4-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 24873638
3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333146
2,5-Dioxo-1-propylpyrrole-3-carboxylic acid
CID 176472528
3-[2-(2,5-Dioxopyrrol-1-yl)ethyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 177929836
3-[3-[(2,5-Dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
CID 20977533

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 167333245) is 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=CC(=O)N(CC(F)C(=O)O)C1=O.
What is the InChIKey of 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is KVESLZBBKWTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO4/c1-4-2-6(11)10(7(4)12)3-5(9)8(13)14/h2,5H,3H2,1H3,(H,13,14).
What are the key properties of 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 201.15 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 167333245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).