methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C22H29N2O4+ — CID 3263391

IUPACmethyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)C[NH+]3CC(C)OC(C)C3)c2C)cc1
InChIInChI=1S/C22H28N2O4/c1-14-10-20(21(25)13-23-11-15(2)28-16(3)12-23)17(4)24(14)19-8-6-18(7-9-19)22(26)27-5/h6-10,15-16H,11-13H2,1-5H3/p+1
InChIKeyFGTGMUKXNIQSMR-UHFFFAOYSA-O
MW385.48 g/mol
LogP1.76
Rot. Bonds5

About methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 3263391) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID3263391
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Namemethyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)C[NH+]3CC(C)OC(C)C3)c2C)cc1
InChIInChI=1S/C22H28N2O4/c1-14-10-20(21(25)13-23-11-15(2)28-16(3)12-23)17(4)24(14)19-8-6-18(7-9-19)22(26)27-5/h6-10,15-16H,11-13H2,1-5H3/p+1
InChIKeyFGTGMUKXNIQSMR-UHFFFAOYSA-O
XLogP1.76
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate with MolForge

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Related Compounds

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone
CID 2242951
2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3343220
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7345553
methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
CID 5239608
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 9249474
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822705
4-[3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 8004199
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 9248894
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 3263391) is methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)C[NH+]3CC(C)OC(C)C3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is FGTGMUKXNIQSMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-14-10-20(21(25)13-23-11-15(2)28-16(3)12-23)17(4)24(14)19-8-6-18(7-9-19)22(26)27-5/h6-10,15-16H,11-13H2,1-5H3/p+1.
What are the key properties of methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 385.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3263391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).