2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium

C17H23N2O3+ — CID 7429071

IUPAC2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C17H22N2O3/c1-11-5-7-13(8-6-11)15-14(12(2)20)16(21)17(22)19(15)10-9-18(3)4/h5-8,15,21H,9-10H2,1-4H3/p+1/t15-/m1/s1
InChIKeyMUADLIMMTRKXGR-OAHLLOKOSA-O
MW303.38 g/mol
LogP0.42
Rot. Bonds5

About 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium

2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 7429071) has the molecular formula C17H23N2O3+ and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
PubChem CID7429071
Molecular FormulaC17H23N2O3+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C17H22N2O3/c1-11-5-7-13(8-6-11)15-14(12(2)20)16(21)17(22)19(15)10-9-18(3)4/h5-8,15,21H,9-10H2,1-4H3/p+1/t15-/m1/s1
InChIKeyMUADLIMMTRKXGR-OAHLLOKOSA-O
XLogP0.42
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium with MolForge

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Related Compounds

(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
CID 59367481
3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 6922877
2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6942304
3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 3584977
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
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
(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
2-[(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6997090

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 7429071) is 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The InChIKey is MUADLIMMTRKXGR-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H22N2O3/c1-11-5-7-13(8-6-11)15-14(12(2)20)16(21)17(22)19(15)10-9-18(3)4/h5-8,15,21H,9-10H2,1-4H3/p+1/t15-/m1/s1.
What are the key properties of 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 303.38 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7429071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).