3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid

C9H8F3NO6 — CID 160982732

IUPAC3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C2HF3O2/c9-5-1-2-6(10)8(5)4-3-7(11)12;3-2(4,5)1(6)7/h1-2H,3-4H2,(H,11,12);(H,6,7)
InChIKeySZSMFJOGYKIJMA-UHFFFAOYSA-N
MW283.16 g/mol
LogP0.02
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid

3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 160982732) has the molecular formula C9H8F3NO6 and a molecular weight of 283.16 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID160982732
Molecular FormulaC9H8F3NO6
Molecular Weight283.16 g/mol
Exact Mass283.03
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C2HF3O2/c9-5-1-2-6(10)8(5)4-3-7(11)12;3-2(4,5)1(6)7/h1-2H,3-4H2,(H,11,12);(H,6,7)
InChIKeySZSMFJOGYKIJMA-UHFFFAOYSA-N
XLogP0.02
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Maleimidopropionic acid
CID 573621
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
3-(2,5-Dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid
CID 71519201
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 124091573
3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoate
CID 167333145
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 167333245
2-fluoro-3-(5-oxo-2H-pyrrol-1-yl)propanoic acid
CID 169585341
(E)-4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875962
3-[2,2,2-trifluoro-N-(prop-2-en-1-yl)acetamido]propanoic acid
CID 82325834
(3S)-3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid
CID 124646379
(3R)-3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoic acid
CID 124646380
Fluoro 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 142028939

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 160982732) is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SZSMFJOGYKIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C2HF3O2/c9-5-1-2-6(10)8(5)4-3-7(11)12;3-2(4,5)1(6)7/h1-2H,3-4H2,(H,11,12);(H,6,7).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 283.16 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160982732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).