(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

C18H22N3O6+ — CID 7120218

IUPAC(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O6/c1-12(22)15-16(13-2-4-14(5-3-13)21(25)26)20(18(24)17(15)23)7-6-19-8-10-27-11-9-19/h2-5,16,23H,6-11H2,1H3/p+1/t16-/m0/s1
InChIKeyGSMLLFINWDTUJS-INIZCTEOSA-O
MW376.39 g/mol
LogP-0.21
Rot. Bonds6

About (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 7120218) has the molecular formula C18H22N3O6+ and a molecular weight of 376.39 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
PubChem CID7120218
Molecular FormulaC18H22N3O6+
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O6/c1-12(22)15-16(13-2-4-14(5-3-13)21(25)26)20(18(24)17(15)23)7-6-19-8-10-27-11-9-19/h2-5,16,23H,6-11H2,1H3/p+1/t16-/m0/s1
InChIKeyGSMLLFINWDTUJS-INIZCTEOSA-O
XLogP-0.21
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129
(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 6037296
3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 3586144
(3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4024416
3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-phenyl-2H-pyrrol-5-one
CID 4756624
2-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756590
(2R)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6969615
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1112584
(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130667
(E)-(3,4-dimethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6160663

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 7120218) is (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is GSMLLFINWDTUJS-INIZCTEOSA-O. The full InChI is InChI=1S/C18H21N3O6/c1-12(22)15-16(13-2-4-14(5-3-13)21(25)26)20(18(24)17(15)23)7-6-19-8-10-27-11-9-19/h2-5,16,23H,6-11H2,1H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 376.39 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7120218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).