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

C15H14NO5- — CID 6922872

IUPAC3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C15H15NO5/c1-9(17)12-13(10-5-3-2-4-6-10)16(8-7-11(18)19)15(21)14(12)20/h2-6,13,20H,7-8H2,1H3,(H,18,19)/p-1/t13-/m1/s1
InChIKeyXFMRNIFNQMSMDQ-CYBMUJFWSA-M
MW288.28 g/mol
LogP0.11
Rot. Bonds5

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

3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate (PubChem CID 6922872) has the molecular formula C15H14NO5- and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate.

Molecular Properties

Compound Name3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
PubChem CID6922872
Molecular FormulaC15H14NO5-
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C15H15NO5/c1-9(17)12-13(10-5-3-2-4-6-10)16(8-7-11(18)19)15(21)14(12)20/h2-6,13,20H,7-8H2,1H3,(H,18,19)/p-1/t13-/m1/s1
InChIKeyXFMRNIFNQMSMDQ-CYBMUJFWSA-M
XLogP0.11
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 6922877
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-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate?
The IUPAC name of 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate (CID 6922872) is 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate.
What is the SMILES notation for 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate?
The canonical SMILES for 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate is CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate?
The InChIKey is XFMRNIFNQMSMDQ-CYBMUJFWSA-M. The full InChI is InChI=1S/C15H15NO5/c1-9(17)12-13(10-5-3-2-4-6-10)16(8-7-11(18)19)15(21)14(12)20/h2-6,13,20H,7-8H2,1H3,(H,18,19)/p-1/t13-/m1/s1.
What are the key properties of 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate?
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate has a molecular weight of 288.28 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate is sourced from PubChem (CID 6922872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).