3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile

C14H21N4O3+ — CID 70555404

IUPAC3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile
SMILESCCC[N+]1(c2onc(C(C)(C)C)c2C#N)C(=O)NCC1O
InChIInChI=1S/C14H20N4O3/c1-5-6-18(10(19)8-16-13(18)20)12-9(7-15)11(17-21-12)14(2,3)4/h10,19H,5-6,8H2,1-4H3/p+1
InChIKeyXGCMYBGDFLGELO-UHFFFAOYSA-O
MW293.35 g/mol
LogP1.60
Rot. Bonds3

About 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile

3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile (PubChem CID 70555404) has the molecular formula C14H21N4O3+ and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile
PubChem CID70555404
Molecular FormulaC14H21N4O3+
Molecular Weight293.35 g/mol
Exact Mass293.16
IUPAC Name3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile
SMILESCCC[N+]1(c2onc(C(C)(C)C)c2C#N)C(=O)NCC1O
InChIInChI=1S/C14H20N4O3/c1-5-6-18(10(19)8-16-13(18)20)12-9(7-15)11(17-21-12)14(2,3)4/h10,19H,5-6,8H2,1-4H3/p+1
InChIKeyXGCMYBGDFLGELO-UHFFFAOYSA-O
XLogP1.60
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-Butyl-1,2-oxazol-5-yl)-4-hydroxy-1-methylimidazolidin-2-one
CID 156910
1-(3-Tert-butyl-1,2-oxazol-5-yl)-5-hydroxy-3,4-dimethylimidazolidin-2-one
CID 20560630
3-(3-Tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-prop-2-enylimidazolidin-2-one
CID 20560633
4-Hydroxy-1-methyl-3-[3-(2-methylbut-3-en-2-yl)-1,2-oxazol-5-yl]imidazolidin-2-one
CID 20560672
4-Hydroxy-3-[3-(2-methylbut-3-en-2-yl)-1,2-oxazol-5-yl]-1-prop-2-enylimidazolidin-2-one
CID 20560715
1-(3-Tert-butyl-1,2-oxazol-5-yl)-4-ethyl-5-hydroxy-3-methylimidazolidin-2-one
CID 20560799
4-But-3-enyl-1-(3-tert-butyl-1,2-oxazol-5-yl)-5-hydroxyimidazolidin-2-one
CID 53703349
1-(3-Tert-butyl-1,2-oxazol-5-yl)-5-hydroxyimidazolidine-2,4-dione
CID 70491766
1-(3-Tert-butyl-1,2-oxazol-5-yl)-5-(hydroxymethyl)imidazolidin-2-one
CID 70554730
5-(5-Hydroxy-5-methyl-2-oxoimidazolidin-1-yl)-3-methyl-1,2-oxazole-4-carbonitrile
CID 70554825
5-[5-(Hydroxymethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1,2-oxazole-4-carbonitrile
CID 70554827
5-(5-Hydroxy-3-methyl-2-oxoimidazolidin-1-yl)-3-methyl-1,2-oxazole-4-carbonitrile
CID 70554917

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile (CID 70555404) is 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile is CCC[N+]1(c2onc(C(C)(C)C)c2C#N)C(=O)NCC1O.
What is the InChIKey of 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile?
The InChIKey is XGCMYBGDFLGELO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4O3/c1-5-6-18(10(19)8-16-13(18)20)12-9(7-15)11(17-21-12)14(2,3)4/h10,19H,5-6,8H2,1-4H3/p+1.
What are the key properties of 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile?
3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile has a molecular weight of 293.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(5-hydroxy-2-oxo-1-propylimidazolidin-1-ium-1-yl)-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 70555404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).