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

C15H14FNO5 — CID 590803

IUPAC3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccc(F)cc1
InChIInChI=1S/C15H14FNO5/c1-8(18)12-13(9-2-4-10(16)5-3-9)17(7-6-11(19)20)15(22)14(12)21/h2-5,13,21H,6-7H2,1H3,(H,19,20)
InChIKeyYGZFRFFCIKGRID-UHFFFAOYSA-N
MW307.28 g/mol
LogP1.58
Rot. Bonds5

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

3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 590803) has the molecular formula C15H14FNO5 and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID590803
Molecular FormulaC15H14FNO5
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccc(F)cc1
InChIInChI=1S/C15H14FNO5/c1-8(18)12-13(9-2-4-10(16)5-3-9)17(7-6-11(19)20)15(22)14(12)21/h2-5,13,21H,6-7H2,1H3,(H,19,20)
InChIKeyYGZFRFFCIKGRID-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 590803) is 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccc(F)cc1.
What is the InChIKey of 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is YGZFRFFCIKGRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO5/c1-8(18)12-13(9-2-4-10(16)5-3-9)17(7-6-11(19)20)15(22)14(12)21/h2-5,13,21H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-[3-acetyl-2-(4-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-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 590803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).