2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium

C18H25N2O4+ — CID 7272364

IUPAC2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium
SMILESCCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH2+]CCO)cc1
InChIInChI=1S/C18H24N2O4/c1-3-13-4-6-14(7-5-13)16-15(12(2)22)17(23)18(24)20(16)10-8-19-9-11-21/h4-7,16,19,21,23H,3,8-11H2,1-2H3/p+1/t16-/m1/s1
InChIKeyOLEREBSNYDHQJC-MRXNPFEDSA-O
MW333.41 g/mol
LogP0.09
Rot. Bonds8

About 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium

2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium (PubChem CID 7272364) has the molecular formula C18H25N2O4+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium
PubChem CID7272364
Molecular FormulaC18H25N2O4+
Molecular Weight333.41 g/mol
Exact Mass333.18
IUPAC Name2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium
SMILESCCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH2+]CCO)cc1
InChIInChI=1S/C18H24N2O4/c1-3-13-4-6-14(7-5-13)16-15(12(2)22)17(23)18(24)20(16)10-8-19-9-11-21/h4-7,16,19,21,23H,3,8-11H2,1-2H3/p+1/t16-/m1/s1
InChIKeyOLEREBSNYDHQJC-MRXNPFEDSA-O
XLogP0.09
TPSA94.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1092501
(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
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
1-butyl-2-(4-ethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108649783
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
1-[2-(dimethylamino)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108649703
3-acetyl-1-(2-aminoethyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 43859707
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
CID 59367481
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 4078446
(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 7120354
2-(4-ethylphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108649900

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium?
The IUPAC name of 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium (CID 7272364) is 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium?
The canonical SMILES for 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium is CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH2+]CCO)cc1.
What is the InChIKey of 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium?
The InChIKey is OLEREBSNYDHQJC-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H24N2O4/c1-3-13-4-6-14(7-5-13)16-15(12(2)22)17(23)18(24)20(16)10-8-19-9-11-21/h4-7,16,19,21,23H,3,8-11H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium?
2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium has a molecular weight of 333.41 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 7272364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).