(2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

C7H6F3NO5 — CID 170897244

IUPAC(2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C=C[C@@H](C(=O)O)N1
InChIInChI=1S/C5H5NO3.C2HF3O2/c7-4-2-1-3(6-4)5(8)9;3-2(4,5)1(6)7/h1-3H,(H,6,7)(H,8,9);(H,6,7)/t3-;/m0./s1
InChIKeyIWBHLJAWGASDSC-DFWYDOINSA-N
MW241.12 g/mol
LogP-0.24
Rot. Bonds1

About (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 170897244) has the molecular formula C7H6F3NO5 and a molecular weight of 241.12 g/mol. Its IUPAC name is (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID170897244
Molecular FormulaC7H6F3NO5
Molecular Weight241.12 g/mol
Exact Mass241.02
IUPAC Name(2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C=C[C@@H](C(=O)O)N1
InChIInChI=1S/C5H5NO3.C2HF3O2/c7-4-2-1-3(6-4)5(8)9;3-2(4,5)1(6)7/h1-3H,(H,6,7)(H,8,9);(H,6,7)/t3-;/m0./s1
InChIKeyIWBHLJAWGASDSC-DFWYDOINSA-N
XLogP-0.24
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 170897244) is (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C=C[C@@H](C(=O)O)N1.
What is the InChIKey of (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IWBHLJAWGASDSC-DFWYDOINSA-N. The full InChI is InChI=1S/C5H5NO3.C2HF3O2/c7-4-2-1-3(6-4)5(8)9;3-2(4,5)1(6)7/h1-3H,(H,6,7)(H,8,9);(H,6,7)/t3-;/m0./s1.
What are the key properties of (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 241.12 g/mol, XLogP of -0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170897244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).