methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

C18H21NO7 — CID 1092508

IUPACmethyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1
InChIInChI=1S/C18H21NO7/c1-10(20)14-15(11-5-7-12(8-6-11)18(23)26-4)19(17(22)16(14)21)9-13(24-2)25-3/h5-8,13,15,21H,9H2,1-4H3/t15-/m0/s1
InChIKeyTWYDDEJTDVIUMF-HNNXBMFYSA-N
MW363.37 g/mol
LogP1.38
Rot. Bonds7

About methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 1092508) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID1092508
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1
InChIInChI=1S/C18H21NO7/c1-10(20)14-15(11-5-7-12(8-6-11)18(23)26-4)19(17(22)16(14)21)9-13(24-2)25-3/h5-8,13,15,21H,9H2,1-4H3/t15-/m0/s1
InChIKeyTWYDDEJTDVIUMF-HNNXBMFYSA-N
XLogP1.38
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1092502
methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3144825
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate
CID 75792675
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 1092492
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate
CID 154124038
methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
CID 6004699
methyl 4-[[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108697313
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306149
(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306150
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 5171939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (CID 1092508) is methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1.
What is the InChIKey of methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is TWYDDEJTDVIUMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO7/c1-10(20)14-15(11-5-7-12(8-6-11)18(23)26-4)19(17(22)16(14)21)9-13(24-2)25-3/h5-8,13,15,21H,9H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 363.37 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 1092508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).