4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate

C17H18N4O4 — CID 53291691

IUPAC4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H18N4O4/c1-19-14(17(24)25-18-19)10-20(11-7-8-11)13-9-15(22)21(16(13)23)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyGPKRHIZGPMHRDE-UHFFFAOYSA-N
MW342.36 g/mol
LogP-0.13
Rot. Bonds5

About 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate

4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291691) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291691
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H18N4O4/c1-19-14(17(24)25-18-19)10-20(11-7-8-11)13-9-15(22)21(16(13)23)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyGPKRHIZGPMHRDE-UHFFFAOYSA-N
XLogP-0.13
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291795
4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291793
4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291613
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291837
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
(3S)-3-[benzyl(cyclopropyl)amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 51514997
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 53291762
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802
N-cyclopropyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3,3-dimethylbutanamide
CID 23830942
4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295394
(3S)-3-(N-methylanilino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7394441
4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295630

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53291691) is 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is GPKRHIZGPMHRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-19-14(17(24)25-18-19)10-20(11-7-8-11)13-9-15(22)21(16(13)23)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 342.36 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).