ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate

C19H26N3O5+ — CID 7126445

IUPACethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1
InChIInChI=1S/C19H25N3O5/c1-4-26-19(23)13-7-9-22(10-8-13)12-17-20-18(21-27-17)14-5-6-15(24-2)16(11-14)25-3/h5-6,11,13H,4,7-10,12H2,1-3H3/p+1
InChIKeyNWKNFOTVKJIAEQ-UHFFFAOYSA-O
MW376.43 g/mol
LogP1.11
Rot. Bonds7

About ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7126445) has the molecular formula C19H26N3O5+ and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID7126445
Molecular FormulaC19H26N3O5+
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Nameethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1
InChIInChI=1S/C19H25N3O5/c1-4-26-19(23)13-7-9-22(10-8-13)12-17-20-18(21-27-17)14-5-6-15(24-2)16(11-14)25-3/h5-6,11,13H,4,7-10,12H2,1-3H3/p+1
InChIKeyNWKNFOTVKJIAEQ-UHFFFAOYSA-O
XLogP1.11
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 40975774
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83285433
1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 95340972
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564
3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole
CID 9453223
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812332
3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2992728

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate (CID 7126445) is ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1.
What is the InChIKey of ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is NWKNFOTVKJIAEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O5/c1-4-26-19(23)13-7-9-22(10-8-13)12-17-20-18(21-27-17)14-5-6-15(24-2)16(11-14)25-3/h5-6,11,13H,4,7-10,12H2,1-3H3/p+1.
What are the key properties of ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7126445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).