4-(4-oxoazetidin-2-yl)but-2-enoic acid

C7H9NO3 — CID 56616544

IUPAC4-(4-oxoazetidin-2-yl)but-2-enoic acid
SMILESO=C(O)C=CCC1CC(=O)N1
InChIInChI=1S/C7H9NO3/c9-6-4-5(8-6)2-1-3-7(10)11/h1,3,5H,2,4H2,(H,8,9)(H,10,11)
InChIKeyREKHNMYSDMENJK-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.09
Rot. Bonds3

About 4-(4-oxoazetidin-2-yl)but-2-enoic acid

4-(4-oxoazetidin-2-yl)but-2-enoic acid (PubChem CID 56616544) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 4-(4-oxoazetidin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-oxoazetidin-2-yl)but-2-enoic acid
PubChem CID56616544
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name4-(4-oxoazetidin-2-yl)but-2-enoic acid
SMILESO=C(O)C=CCC1CC(=O)N1
InChIInChI=1S/C7H9NO3/c9-6-4-5(8-6)2-1-3-7(10)11/h1,3,5H,2,4H2,(H,8,9)(H,10,11)
InChIKeyREKHNMYSDMENJK-UHFFFAOYSA-N
XLogP-0.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Azetidin-2-yl)but-2-enoic acid
CID 54378833
4-(3-Amino-4-oxoazetidin-2-yl)but-2-enoic acid
CID 57003013
3-(4-Oxoazetidin-2-yl)prop-2-enoic acid
CID 142643457

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxoazetidin-2-yl)but-2-enoic acid?
The IUPAC name of 4-(4-oxoazetidin-2-yl)but-2-enoic acid (CID 56616544) is 4-(4-oxoazetidin-2-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-oxoazetidin-2-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-oxoazetidin-2-yl)but-2-enoic acid is O=C(O)C=CCC1CC(=O)N1.
What is the InChIKey of 4-(4-oxoazetidin-2-yl)but-2-enoic acid?
The InChIKey is REKHNMYSDMENJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c9-6-4-5(8-6)2-1-3-7(10)11/h1,3,5H,2,4H2,(H,8,9)(H,10,11).
What are the key properties of 4-(4-oxoazetidin-2-yl)but-2-enoic acid?
4-(4-oxoazetidin-2-yl)but-2-enoic acid has a molecular weight of 155.15 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxoazetidin-2-yl)but-2-enoic acid is sourced from PubChem (CID 56616544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).