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

C19H24N3O5+ — CID 9193743

IUPACethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CN2C(=O)C(=O)N(c3ccc(C)cc3)C2=O)C1
InChIInChI=1S/C19H23N3O5/c1-3-27-18(25)14-5-4-10-20(11-14)12-21-16(23)17(24)22(19(21)26)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyJXEKEJVYLHXVDL-CQSZACIVSA-O
MW374.42 g/mol
LogP0.11
Rot. Bonds5

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

ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate (PubChem CID 9193743) has the molecular formula C19H24N3O5+ and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate
PubChem CID9193743
Molecular FormulaC19H24N3O5+
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Nameethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CN2C(=O)C(=O)N(c3ccc(C)cc3)C2=O)C1
InChIInChI=1S/C19H23N3O5/c1-3-27-18(25)14-5-4-10-20(11-14)12-21-16(23)17(24)22(19(21)26)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyJXEKEJVYLHXVDL-CQSZACIVSA-O
XLogP0.11
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9236291
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate
CID 9193739
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2374778
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
ethyl (3R)-1-[[5-(dimethylsulfamoyl)-2-oxo-1-pyridinyl]methyl]piperidin-1-ium-3-carboxylate
CID 9193715
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
CID 9169683
ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9242969

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate (CID 9193743) is ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CN2C(=O)C(=O)N(c3ccc(C)cc3)C2=O)C1.
What is the InChIKey of ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is JXEKEJVYLHXVDL-CQSZACIVSA-O. The full InChI is InChI=1S/C19H23N3O5/c1-3-27-18(25)14-5-4-10-20(11-14)12-21-16(23)17(24)22(19(21)26)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9193743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).