tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate

C14H19N3O4 — CID 59750242

IUPACtert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(c2cc[n+]([O-])cc2)C1=O
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-12(18)10-15-8-9-17(13(15)19)11-4-6-16(20)7-5-11/h4-7H,8-10H2,1-3H3
InChIKeyXKZKCSDCYAGBTN-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.90
Rot. Bonds3

About tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate

tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate (PubChem CID 59750242) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate
PubChem CID59750242
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(c2cc[n+]([O-])cc2)C1=O
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-12(18)10-15-8-9-17(13(15)19)11-4-6-16(20)7-5-11/h4-7H,8-10H2,1-3H3
InChIKeyXKZKCSDCYAGBTN-UHFFFAOYSA-N
XLogP0.90
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate (CID 59750242) is tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(c2cc[n+]([O-])cc2)C1=O.
What is the InChIKey of tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate?
The InChIKey is XKZKCSDCYAGBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,3)21-12(18)10-15-8-9-17(13(15)19)11-4-6-16(20)7-5-11/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate?
tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate has a molecular weight of 293.32 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1-oxidopyridin-1-ium-4-yl)-2-oxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 59750242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).