ChemFOnt: Showing chemical card for 4-Oxo-2-azetidinecarboxylic acid (CFc000226096)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:04 UTC

Chemfont ID

CFc000226096

Molecule Identification

Common Name

4-Oxo-2-azetidinecarboxylic acid

Definition

4-Oxo-2-azetidinecarboxylic acid, also known as 2-azetidinone, belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring. Based on a literature review very few articles have been published on 4-Oxo-2-azetidinecarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-oxo-2-Azetidinecarboxylate	Generator
2-Azetidinone	MeSH
4-Carboxy-2-azetidinone	MeSH
Azetidinone	MeSH

Chemical Formula

C₄H₅NO₃

Average Molecular Weight

115.088

Monoisotopic Molecular Weight

115.026943025

IUPAC Name

4-oxoazetidine-2-carboxylic acid

Traditional Name

4-oxoazetidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC(=O)N1

InChI Identifier

InChI=1S/C4H5NO3/c6-3-1-2(5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)

InChI Key

YSPMLLKKKHCTBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Monobactams

Alternative Parents

Substituents

Monobactam
Alpha-amino acid or derivatives
Azetidinecarboxylic acid
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	248 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.2	ChemAxon
logS	0.33	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	23.33 m³·mol⁻¹	ChemAxon
Polarizability	9.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246560

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2728703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3488064

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Oxo-2-azetidinecarboxylic acid (CFc000226096)

MOL for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

3D MOL for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

3D SDF for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

3D-SDF for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

PDB for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

3D PDB for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

SMILES for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

INCHI for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

Structure for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)

3D Structure for CFc000226096 (4-Oxo-2-azetidinecarboxylic acid)