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

C18H25N2O3+ — CID 6957021

IUPAC2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C18H24N2O3/c1-4-19(5-2)11-12-20-16(14-9-7-6-8-10-14)15(13(3)21)17(22)18(20)23/h6-10,16,22H,4-5,11-12H2,1-3H3/p+1/t16-/m1/s1
InChIKeyNICKBKUJRHIHPE-MRXNPFEDSA-O
MW317.41 g/mol
LogP0.90
Rot. Bonds7

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

2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium (PubChem CID 6957021) has the molecular formula C18H25N2O3+ and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
PubChem CID6957021
Molecular FormulaC18H25N2O3+
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C18H24N2O3/c1-4-19(5-2)11-12-20-16(14-9-7-6-8-10-14)15(13(3)21)17(22)18(20)23/h6-10,16,22H,4-5,11-12H2,1-3H3/p+1/t16-/m1/s1
InChIKeyNICKBKUJRHIHPE-MRXNPFEDSA-O
XLogP0.90
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium
CID 7429172
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7082644
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
CID 6922872
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7429071

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium (CID 6957021) is 2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of 2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium?
The InChIKey is NICKBKUJRHIHPE-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H24N2O3/c1-4-19(5-2)11-12-20-16(14-9-7-6-8-10-14)15(13(3)21)17(22)18(20)23/h6-10,16,22H,4-5,11-12H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of 2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium?
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium has a molecular weight of 317.41 g/mol, XLogP of 0.90, 7 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-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 6957021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).