ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C20H23N4O6+ — CID 53291762

IUPACethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3c(=O)o[nH][n+]3C)C3CC3)C2=O)cc1
InChIInChI=1S/C20H22N4O6/c1-3-29-19(27)12-4-6-14(7-5-12)24-17(25)10-15(18(24)26)23(13-8-9-13)11-16-20(28)30-21-22(16)2/h4-7,13,15H,3,8-11H2,1-2H3/p+1
InChIKeyQKLMQLOQMOGLTP-UHFFFAOYSA-O
MW415.43 g/mol
LogP0.27
Rot. Bonds7

About ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 53291762) has the molecular formula C20H23N4O6+ and a molecular weight of 415.43 g/mol. Its IUPAC name is ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID53291762
Molecular FormulaC20H23N4O6+
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC Nameethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3c(=O)o[nH][n+]3C)C3CC3)C2=O)cc1
InChIInChI=1S/C20H22N4O6/c1-3-29-19(27)12-4-6-14(7-5-12)24-17(25)10-15(18(24)26)23(13-8-9-13)11-16-20(28)30-21-22(16)2/h4-7,13,15H,3,8-11H2,1-2H3/p+1
InChIKeyQKLMQLOQMOGLTP-UHFFFAOYSA-O
XLogP0.27
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970720
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 53291714
ethyl 4-[3-[cyclopropyl-(2-phenoxyacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970977
ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998883
ethyl 4-[3-[cyclopentyl-(2-phenylacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943046
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743528
ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate
CID 672577
ethyl 4-[3-[cyclohexanecarbonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23971076
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464
ethyl 4-[(3S)-3-[(4-fluorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92656705
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 53291762) is ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3c(=O)o[nH][n+]3C)C3CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QKLMQLOQMOGLTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O6/c1-3-29-19(27)12-4-6-14(7-5-12)24-17(25)10-15(18(24)26)23(13-8-9-13)11-16-20(28)30-21-22(16)2/h4-7,13,15H,3,8-11H2,1-2H3/p+1.
What are the key properties of ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 415.43 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 53291762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).