[3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate

C12H18N3O4+ — CID 70566475

IUPAC[3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate
SMILESCCCC[N+]1(c2ccno2)C(=O)NCC1OC(C)=O
InChIInChI=1S/C12H17N3O4/c1-3-4-7-15(10-5-6-14-19-10)11(18-9(2)16)8-13-12(15)17/h5-6,11H,3-4,7-8H2,1-2H3/p+1
InChIKeyDYXBYNAOMUMFTN-UHFFFAOYSA-O
MW268.29 g/mol
LogP1.39
Rot. Bonds5

About [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate

[3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate (PubChem CID 70566475) has the molecular formula C12H18N3O4+ and a molecular weight of 268.29 g/mol. Its IUPAC name is [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate.

Molecular Properties

Compound Name[3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate
PubChem CID70566475
Molecular FormulaC12H18N3O4+
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name[3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate
SMILESCCCC[N+]1(c2ccno2)C(=O)NCC1OC(C)=O
InChIInChI=1S/C12H17N3O4/c1-3-4-7-15(10-5-6-14-19-10)11(18-9(2)16)8-13-12(15)17/h5-6,11H,3-4,7-8H2,1-2H3/p+1
InChIKeyDYXBYNAOMUMFTN-UHFFFAOYSA-O
XLogP1.39
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,2-oxazol-5-yl)morpholine-4-carboxamide
CID 2744688
1-(1,2-Oxazol-5-yl)imidazolidin-2-one
CID 70555092
5-(3-Oxidoimidazolidin-3-ium-1-yl)-1,2-oxazole
CID 88755760
1-(1,2-Oxazol-5-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108813908
2,6-dimethyl-N-(1,2-oxazol-5-yl)morpholine-4-carboxamide
CID 108813947
1-(2-Methoxyethyl)-3-(1,2-oxazol-5-yl)urea
CID 108813954
1-(3-Ethoxypropyl)-3-(1,2-oxazol-5-yl)urea
CID 108813956
1-(3-Butoxypropyl)-3-(1,2-oxazol-5-yl)urea
CID 108813964
1-(2-Morpholin-4-ylethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814031
1-(3-Morpholin-4-ylpropyl)-3-(1,2-oxazol-5-yl)urea
CID 108814038
N-(1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 108814056
1-[2-(Diethylamino)ethyl]-3-(1,2-oxazol-5-yl)urea
CID 108814065

Frequently Asked Questions

What is the IUPAC name of [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate?
The IUPAC name of [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate (CID 70566475) is [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate.
What is the SMILES notation for [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate?
The canonical SMILES for [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate is CCCC[N+]1(c2ccno2)C(=O)NCC1OC(C)=O.
What is the InChIKey of [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate?
The InChIKey is DYXBYNAOMUMFTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O4/c1-3-4-7-15(10-5-6-14-19-10)11(18-9(2)16)8-13-12(15)17/h5-6,11H,3-4,7-8H2,1-2H3/p+1.
What are the key properties of [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate?
[3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate has a molecular weight of 268.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-3-(1,2-oxazol-5-yl)-2-oxoimidazolidin-3-ium-4-yl] acetate is sourced from PubChem (CID 70566475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).