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

C18H21NO5 — CID 697777

IUPAC3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C18H21NO5/c1-10(2)12-4-6-13(7-5-12)16-15(11(3)20)17(23)18(24)19(16)9-8-14(21)22/h4-7,10,16,23H,8-9H2,1-3H3,(H,21,22)/t16-/m1/s1
InChIKeyYNYIRYJQVBFYET-MRXNPFEDSA-N
MW331.37 g/mol
LogP2.57
Rot. Bonds6

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

3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid (PubChem CID 697777) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid
PubChem CID697777
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C18H21NO5/c1-10(2)12-4-6-13(7-5-12)16-15(11(3)20)17(23)18(24)19(16)9-8-14(21)22/h4-7,10,16,23H,8-9H2,1-3H3,(H,21,22)/t16-/m1/s1
InChIKeyYNYIRYJQVBFYET-MRXNPFEDSA-N
XLogP2.57
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.57
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
Pyrrol-2(5H)-one, 4-acetyl-1-cyclohexyl-3-hydroxy-5-phenyl-
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
3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 610237
3-[3-Acetyl-2-(3-fluoro-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid
CID 648150
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid (CID 697777) is 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid is CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is YNYIRYJQVBFYET-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21NO5/c1-10(2)12-4-6-13(7-5-12)16-15(11(3)20)17(23)18(24)19(16)9-8-14(21)22/h4-7,10,16,23H,8-9H2,1-3H3,(H,21,22)/t16-/m1/s1.
What are the key properties of 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid?
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 697777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).