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

C15H13FNO5- — CID 6937652

IUPAC3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(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)/p-1/t13-/m0/s1
InChIKeyYGZFRFFCIKGRID-ZDUSSCGKSA-M
MW306.27 g/mol
LogP0.25
Rot. Bonds5

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

3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate (PubChem CID 6937652) has the molecular formula C15H13FNO5- and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate.

Molecular Properties

Compound Name3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
PubChem CID6937652
Molecular FormulaC15H13FNO5-
Molecular Weight306.27 g/mol
Exact Mass306.08
IUPAC Name3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(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)/p-1/t13-/m0/s1
InChIKeyYGZFRFFCIKGRID-ZDUSSCGKSA-M
XLogP0.25
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
CID 4994258
3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 6922877
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
CID 6922872
(2R)-3-acetyl-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 839066
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
CID 59367481
3-acetyl-2-(4-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3141342
3-acetyl-1-[(3,5-dichlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 10294013
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430649
3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108643422
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7368232
3-acetyl-1-(2-aminoethyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 43859707

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate?
The IUPAC name of 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate (CID 6937652) is 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate.
What is the SMILES notation for 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate?
The canonical SMILES for 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate is CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(F)cc1.
What is the InChIKey of 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate?
The InChIKey is YGZFRFFCIKGRID-ZDUSSCGKSA-M. 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)/p-1/t13-/m0/s1.
What are the key properties of 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate?
3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate has a molecular weight of 306.27 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate is sourced from PubChem (CID 6937652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).