[2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate

C12H10ClNO4 — CID 20530942

IUPAC[2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate
SMILESO=C(OC(=O)C(Cl)N1CCC1=O)c1ccccc1
InChIInChI=1S/C12H10ClNO4/c13-10(14-7-6-9(14)15)12(17)18-11(16)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyXZAGDFNRTVEYRS-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.17
Rot. Bonds3

About [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate

[2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate (PubChem CID 20530942) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate.

Molecular Properties

Compound Name[2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate
PubChem CID20530942
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name[2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate
SMILESO=C(OC(=O)C(Cl)N1CCC1=O)c1ccccc1
InChIInChI=1S/C12H10ClNO4/c13-10(14-7-6-9(14)15)12(17)18-11(16)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyXZAGDFNRTVEYRS-UHFFFAOYSA-N
XLogP1.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate
CID 19993931
carbamoyl benzoate;1-hydroxypyrrolidine-2,5-dione
CID 175255540
2,3-dihydroxypropanoyl benzoate
CID 87057662
2-(2-oxoazetidin-1-yl)-2-phenylacetic acid
CID 156875681
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
benzoyl benzoate;benzoyl chloride
CID 157050310
benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione
CID 162105428
benzoyl 4-(3-benzoyl-2,4-dioxoimidazolidin-1-yl)benzoate
CID 25164499
benzoyl benzoate;methylperoxymethane
CID 88758305
CID 162308474
CID 162308474

Frequently Asked Questions

What is the IUPAC name of [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate?
The IUPAC name of [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate (CID 20530942) is [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate.
What is the SMILES notation for [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate?
The canonical SMILES for [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate is O=C(OC(=O)C(Cl)N1CCC1=O)c1ccccc1.
What is the InChIKey of [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate?
The InChIKey is XZAGDFNRTVEYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c13-10(14-7-6-9(14)15)12(17)18-11(16)8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate?
[2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate has a molecular weight of 267.67 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate is sourced from PubChem (CID 20530942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).