2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid

C8H11ClN2O3 — CID 56633423

IUPAC2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(N)C1Cl
InChIInChI=1S/C8H11ClN2O3/c1-3(2)5(8(13)14)11-6(9)4(10)7(11)12/h4-6H,1,10H2,2H3,(H,13,14)
InChIKeyXHCSJBZHGMGGTK-UHFFFAOYSA-N
MW218.64 g/mol
LogP-0.25
Rot. Bonds3

About 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid

2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid (PubChem CID 56633423) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
PubChem CID56633423
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(N)C1Cl
InChIInChI=1S/C8H11ClN2O3/c1-3(2)5(8(13)14)11-6(9)4(10)7(11)12/h4-6H,1,10H2,2H3,(H,13,14)
InChIKeyXHCSJBZHGMGGTK-UHFFFAOYSA-N
XLogP-0.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The IUPAC name of 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid (CID 56633423) is 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The canonical SMILES for 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(N)C1Cl.
What is the InChIKey of 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The InChIKey is XHCSJBZHGMGGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3/c1-3(2)5(8(13)14)11-6(9)4(10)7(11)12/h4-6H,1,10H2,2H3,(H,13,14).
What are the key properties of 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid has a molecular weight of 218.64 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid is sourced from PubChem (CID 56633423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).