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

C16H16NO5- — CID 6922877

IUPAC3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(C)cc1
InChIInChI=1S/C16H17NO5/c1-9-3-5-11(6-4-9)14-13(10(2)18)15(21)16(22)17(14)8-7-12(19)20/h3-6,14,21H,7-8H2,1-2H3,(H,19,20)/p-1/t14-/m0/s1
InChIKeyHWGIDDIKIVEGIS-AWEZNQCLSA-M
MW302.31 g/mol
LogP0.42
Rot. Bonds5

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

3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate (PubChem CID 6922877) has the molecular formula C16H16NO5- and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate.

Molecular Properties

Compound Name3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate
PubChem CID6922877
Molecular FormulaC16H16NO5-
Molecular Weight302.31 g/mol
Exact Mass302.10
IUPAC Name3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(C)cc1
InChIInChI=1S/C16H17NO5/c1-9-3-5-11(6-4-9)14-13(10(2)18)15(21)16(22)17(14)8-7-12(19)20/h3-6,14,21H,7-8H2,1-2H3,(H,19,20)/p-1/t14-/m0/s1
InChIKeyHWGIDDIKIVEGIS-AWEZNQCLSA-M
XLogP0.42
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
CID 59367481
3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
CID 4994258
3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
CID 6937652
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
CID 6922872
2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7429071
3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792669
(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 767041
3-acetyl-1-benzyl-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 22725660
3-acetyl-1-(2-aminoethyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 43859707
(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1130573
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate?
The IUPAC name of 3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate (CID 6922877) is 3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate.
What is the SMILES notation for 3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate?
The canonical SMILES for 3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate is CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(C)cc1.
What is the InChIKey of 3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate?
The InChIKey is HWGIDDIKIVEGIS-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H17NO5/c1-9-3-5-11(6-4-9)14-13(10(2)18)15(21)16(22)17(14)8-7-12(19)20/h3-6,14,21H,7-8H2,1-2H3,(H,19,20)/p-1/t14-/m0/s1.
What are the key properties of 3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate?
3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate has a molecular weight of 302.31 g/mol, XLogP of 0.42, 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-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate is sourced from PubChem (CID 6922877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).