methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate

C18H22N3O6+ — CID 9236291

IUPACmethyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)CC1
InChIInChI=1S/C18H21N3O6/c1-26-14-5-3-13(4-6-14)21-16(23)15(22)20(18(21)25)11-19-9-7-12(8-10-19)17(24)27-2/h3-6,12H,7-11H2,1-2H3/p+1
InChIKeyBMTREKUWKFTZLQ-UHFFFAOYSA-O
MW376.39 g/mol
LogP-0.58
Rot. Bonds5

About methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate

methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 9236291) has the molecular formula C18H22N3O6+ and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID9236291
Molecular FormulaC18H22N3O6+
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Namemethyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)CC1
InChIInChI=1S/C18H21N3O6/c1-26-14-5-3-13(4-6-14)21-16(23)15(22)20(18(21)25)11-19-9-7-12(8-10-19)17(24)27-2/h3-6,12H,7-11H2,1-2H3/p+1
InChIKeyBMTREKUWKFTZLQ-UHFFFAOYSA-O
XLogP-0.58
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9321727
2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8597411
2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 7491808
1-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7888512
1-(4-methoxyphenyl)-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7888586
ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9193743
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 9324892
1-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9193558
ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate
CID 9193739
1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7888420
1-(4-methoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 8597469
N-[(1R)-1,2-diphenylethyl]-2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 25470678

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate (CID 9236291) is methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)CC1.
What is the InChIKey of methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is BMTREKUWKFTZLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O6/c1-26-14-5-3-13(4-6-14)21-16(23)15(22)20(18(21)25)11-19-9-7-12(8-10-19)17(24)27-2/h3-6,12H,7-11H2,1-2H3/p+1.
What are the key properties of methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate?
methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 376.39 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 9236291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).