(1-oxidoazetidin-1-ium-1-yl) acetate

C5H9NO3 — CID 87410389

IUPAC(1-oxidoazetidin-1-ium-1-yl) acetate
SMILESCC(=O)O[N+]1([O-])CCC1
InChIInChI=1S/C5H9NO3/c1-5(7)9-6(8)3-2-4-6/h2-4H2,1H3
InChIKeyLIDALUYLIQXMAM-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.18
Rot. Bonds1

About (1-oxidoazetidin-1-ium-1-yl) acetate

(1-oxidoazetidin-1-ium-1-yl) acetate (PubChem CID 87410389) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is (1-oxidoazetidin-1-ium-1-yl) acetate.

Molecular Properties

Compound Name(1-oxidoazetidin-1-ium-1-yl) acetate
PubChem CID87410389
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name(1-oxidoazetidin-1-ium-1-yl) acetate
SMILESCC(=O)O[N+]1([O-])CCC1
InChIInChI=1S/C5H9NO3/c1-5(7)9-6(8)3-2-4-6/h2-4H2,1H3
InChIKeyLIDALUYLIQXMAM-UHFFFAOYSA-N
XLogP0.18
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-oxidoazetidin-1-ium-1-yl) silylformate
CID 173428973
CID 87608976
CID 87608976
CID 87138094
CID 87138094
tetrakis(cyclohexane);methyl acetate
CID 159246653
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
5-azoniaspiro[4.5]decane acetate
CID 139511127
tert-butyl acetate
CID 159704758
[1-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]pyrrolidin-1-ium-1-yl] acetate
CID 157161269
tert-butyl acetate;oxolane
CID 174954006
sodium tert-butyl acetate
CID 22391906
[diacetyloxy(triacetyloxymethoxy)methyl] acetate
CID 154211152
tert-butyl acetate;iron
CID 174907269

Frequently Asked Questions

What is the IUPAC name of (1-oxidoazetidin-1-ium-1-yl) acetate?
The IUPAC name of (1-oxidoazetidin-1-ium-1-yl) acetate (CID 87410389) is (1-oxidoazetidin-1-ium-1-yl) acetate.
What is the SMILES notation for (1-oxidoazetidin-1-ium-1-yl) acetate?
The canonical SMILES for (1-oxidoazetidin-1-ium-1-yl) acetate is CC(=O)O[N+]1([O-])CCC1.
What is the InChIKey of (1-oxidoazetidin-1-ium-1-yl) acetate?
The InChIKey is LIDALUYLIQXMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-5(7)9-6(8)3-2-4-6/h2-4H2,1H3.
What are the key properties of (1-oxidoazetidin-1-ium-1-yl) acetate?
(1-oxidoazetidin-1-ium-1-yl) acetate has a molecular weight of 131.13 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidoazetidin-1-ium-1-yl) acetate is sourced from PubChem (CID 87410389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).