ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate

C7H10BrNO3 — CID 15632249

IUPACethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate
SMILESCCOC(=O)C(Br)N1CCC1=O
InChIInChI=1S/C7H10BrNO3/c1-2-12-7(11)6(8)9-4-3-5(9)10/h6H,2-4H2,1H3
InChIKeyLMJZWYMWHUPSTF-UHFFFAOYSA-N
MW236.06 g/mol
LogP0.50
Rot. Bonds3

About ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate

ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate (PubChem CID 15632249) has the molecular formula C7H10BrNO3 and a molecular weight of 236.06 g/mol. Its IUPAC name is ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate
PubChem CID15632249
Molecular FormulaC7H10BrNO3
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC Nameethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate
SMILESCCOC(=O)C(Br)N1CCC1=O
InChIInChI=1S/C7H10BrNO3/c1-2-12-7(11)6(8)9-4-3-5(9)10/h6H,2-4H2,1H3
InChIKeyLMJZWYMWHUPSTF-UHFFFAOYSA-N
XLogP0.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate 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 ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate?
The IUPAC name of ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate (CID 15632249) is ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate?
The canonical SMILES for ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate is CCOC(=O)C(Br)N1CCC1=O.
What is the InChIKey of ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate?
The InChIKey is LMJZWYMWHUPSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO3/c1-2-12-7(11)6(8)9-4-3-5(9)10/h6H,2-4H2,1H3.
What are the key properties of ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate?
ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate has a molecular weight of 236.06 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-(2-oxoazetidin-1-yl)acetate is sourced from PubChem (CID 15632249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).