3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid

C8H11NO3 — CID 23049558

IUPAC3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1CCC1=O
InChIInChI=1S/C8H11NO3/c1-5(2)7(8(11)12)9-4-3-6(9)10/h7H,1,3-4H2,2H3,(H,11,12)
InChIKeyOJBJGXCTJMNMIW-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.25
Rot. Bonds3

About 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid

3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid (PubChem CID 23049558) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid
PubChem CID23049558
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1CCC1=O
InChIInChI=1S/C8H11NO3/c1-5(2)7(8(11)12)9-4-3-6(9)10/h7H,1,3-4H2,2H3,(H,11,12)
InChIKeyOJBJGXCTJMNMIW-UHFFFAOYSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid?
The IUPAC name of 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid (CID 23049558) is 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid.
What is the SMILES notation for 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid?
The canonical SMILES for 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid is C=C(C)C(C(=O)O)N1CCC1=O.
What is the InChIKey of 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid?
The InChIKey is OJBJGXCTJMNMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(2)7(8(11)12)9-4-3-6(9)10/h7H,1,3-4H2,2H3,(H,11,12).
What are the key properties of 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid?
3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxoazetidin-1-yl)but-3-enoic acid is sourced from PubChem (CID 23049558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).