3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid

C15H14FNO5 — CID 648150

IUPAC3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1cccc(F)c1
InChIInChI=1S/C15H14FNO5/c1-8(18)12-13(9-3-2-4-10(16)7-9)17(6-5-11(19)20)15(22)14(12)21/h2-4,7,13,21H,5-6H2,1H3,(H,19,20)
InChIKeyNGTYTXCQYVNIKK-UHFFFAOYSA-N
MW307.28 g/mol
LogP1.58
Rot. Bonds5

About 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid

3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 648150) has the molecular formula C15H14FNO5 and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID648150
Molecular FormulaC15H14FNO5
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1cccc(F)c1
InChIInChI=1S/C15H14FNO5/c1-8(18)12-13(9-3-2-4-10(16)7-9)17(6-5-11(19)20)15(22)14(12)21/h2-4,7,13,21H,5-6H2,1H3,(H,19,20)
InChIKeyNGTYTXCQYVNIKK-UHFFFAOYSA-N
XLogP1.58
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-benzyl-5-(4-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 2891204
1-benzyl-4-(2,2-dimethylpropanoyl)-5-(2-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 4149556
4-Acetyl-1-cyclohexyl-3-hydroxy-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 544948
4-acetyl-3-hydroxy-1-(3-hydroxypropyl)-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 2868300
4-acetyl-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 2868356
4-Acetyl-5-(2-fluorophenyl)-3-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
CID 610237
4-Acetyl-5-(3-fluoro-phenyl)-3-hydroxy-1-(3-methoxy-propyl)-1,5-dihydro-pyrrol-2-one
CID 650972
ethyl (3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)acetate
CID 664969
ethyl [3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetate
CID 665123
1-benzyl-3-hydroxy-4-(3-methylbutanoyl)-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 4124709
4-Acetyl-5-(4-fluoro-phenyl)-3-hydroxy-1-(2-methoxy-ethyl)-1,5-dihydro-pyrrol-2-one
CID 644540
4-Acetyl-5-(2-fluoro-phenyl)-3-hydroxy-1-hydroxymethyl-1,5-dihydro-pyrrol-2-one
CID 654085

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 648150) is 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1cccc(F)c1.
What is the InChIKey of 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is NGTYTXCQYVNIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO5/c1-8(18)12-13(9-3-2-4-10(16)7-9)17(6-5-11(19)20)15(22)14(12)21/h2-4,7,13,21H,5-6H2,1H3,(H,19,20).
What are the key properties of 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 307.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 648150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).