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

C8H7FNO4- — CID 167333244

IUPAC2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
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)/p-1
InChIKeyKVESLZBBKWTPLQ-UHFFFAOYSA-M
MW200.14 g/mol
LogP-1.61
Rot. Bonds3

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

2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 167333244) has the molecular formula C8H7FNO4- and a molecular weight of 200.14 g/mol. Its IUPAC name is 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
PubChem CID167333244
Molecular FormulaC8H7FNO4-
Molecular Weight200.14 g/mol
Exact Mass200.04
IUPAC Name2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
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)/p-1
InChIKeyKVESLZBBKWTPLQ-UHFFFAOYSA-M
XLogP-1.61
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoate
CID 167333145
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)propanoic acid
CID 167333245
Fluoro 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 142028939
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 2202856
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956
(2-Methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate
CID 54327702
2-[(3-Methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
CID 57269389
Methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
CID 60703330
2-Methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 62675718
Tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
CID 70959262

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate (CID 167333244) is 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate 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)propanoate?
The InChIKey is KVESLZBBKWTPLQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 200.14 g/mol, XLogP of -1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 167333244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).