benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate

C12H12ClNO3 — CID 19993931

IUPACbenzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate
SMILESO=C(OCc1ccccc1)C(Cl)N1CCC1=O
InChIInChI=1S/C12H12ClNO3/c13-11(14-7-6-10(14)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyDYGFABVCRVUGGG-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.53
Rot. Bonds4

About benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate

benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate (PubChem CID 19993931) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate
PubChem CID19993931
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namebenzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate
SMILESO=C(OCc1ccccc1)C(Cl)N1CCC1=O
InChIInChI=1S/C12H12ClNO3/c13-11(14-7-6-10(14)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyDYGFABVCRVUGGG-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.53
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'}

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Related Compounds

[2-chloro-2-(2-oxoazetidin-1-yl)acetyl] benzoate
CID 20530942
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
CID 130457082
benzyl 2-chloro-3-oxobutanoate
CID 10922235
benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
CID 170063561
benzyl 2-(4-oxopiperidin-1-yl)propanoate
CID 82342726
benzyl 2,3,4,4-tetrachlorobutanoate
CID 175354677
benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
CID 68766803
CID 174906307
CID 174906307
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate
CID 10571794

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate?
The IUPAC name of benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate (CID 19993931) is benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate.
What is the SMILES notation for benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate?
The canonical SMILES for benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate is O=C(OCc1ccccc1)C(Cl)N1CCC1=O.
What is the InChIKey of benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate?
The InChIKey is DYGFABVCRVUGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-11(14-7-6-10(14)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2.
What are the key properties of benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate?
benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate has a molecular weight of 253.69 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate is sourced from PubChem (CID 19993931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).