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

C16H20FN2O3+ — CID 6942304

IUPAC2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H19FN2O3/c1-10(20)13-14(11-5-4-6-12(17)9-11)19(8-7-18(2)3)16(22)15(13)21/h4-6,9,14,21H,7-8H2,1-3H3/p+1/t14-/m0/s1
InChIKeyMBVCCQXSDOVWQV-AWEZNQCLSA-O
MW307.35 g/mol
LogP0.25
Rot. Bonds5

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

2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 6942304) has the molecular formula C16H20FN2O3+ and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
PubChem CID6942304
Molecular FormulaC16H20FN2O3+
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H19FN2O3/c1-10(20)13-14(11-5-4-6-12(17)9-11)19(8-7-18(2)3)16(22)15(13)21/h4-6,9,14,21H,7-8H2,1-3H3/p+1/t14-/m0/s1
InChIKeyMBVCCQXSDOVWQV-AWEZNQCLSA-O
XLogP0.25
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306591
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 567238
2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7429071
(2R)-3-acetyl-1-[(2S)-2-aminopropyl]-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1496513
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7182911
(2R)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 981224
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
CID 3655748
3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683825
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
2-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6988739
methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate
CID 1496325

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 6942304) is 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1.
What is the InChIKey of 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The InChIKey is MBVCCQXSDOVWQV-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H19FN2O3/c1-10(20)13-14(11-5-4-6-12(17)9-11)19(8-7-18(2)3)16(22)15(13)21/h4-6,9,14,21H,7-8H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 307.35 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6942304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).