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

C8H11NO3 — CID 23331293

IUPAC3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1CCC1=O
InChIInChI=1S/C8H11NO3/c1-5(2)7(8(11)12)9-4-3-6(9)10/h3-4H2,1-2H3,(H,11,12)
InChIKeyQODJLUHDKRTWAS-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.60
Rot. Bonds2

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

3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid (PubChem CID 23331293) 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-2-enoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid
PubChem CID23331293
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1CCC1=O
InChIInChI=1S/C8H11NO3/c1-5(2)7(8(11)12)9-4-3-6(9)10/h3-4H2,1-2H3,(H,11,12)
InChIKeyQODJLUHDKRTWAS-UHFFFAOYSA-N
XLogP0.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid (CID 23331293) is 3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid is CC(C)=C(C(=O)O)N1CCC1=O.
What is the InChIKey of 3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid?
The InChIKey is QODJLUHDKRTWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(2)7(8(11)12)9-4-3-6(9)10/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid?
3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.60, 2 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-2-enoic acid is sourced from PubChem (CID 23331293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).