CAS 908259-42-7

1,1-Dimethylethyl (2S)-2-[[[(4-cyanophenyl)methyl]amino]carbonyl]-1-azetidinecarboxylate

Description:

1,1-Dimethylethyl (2S)-2-[[[(4-cyanophenyl)methyl]amino]carbonyl]-1-azetidinecarboxylate, with CAS number 908259-42-7, is a chemical compound characterized by its azetidine ring structure, which is a four-membered cyclic amine. This compound features a dimethyl group attached to the carbon adjacent to the azetidine nitrogen, contributing to its steric properties. The presence of a cyanophenyl group indicates potential for aromatic interactions, while the amino and carbonyl functionalities suggest it may participate in hydrogen bonding and other polar interactions. The compound's stereochemistry is specified as (2S), indicating the spatial arrangement of its substituents, which can influence its biological activity and reactivity. This compound may be of interest in medicinal chemistry due to its structural features that could interact with biological targets. Its solubility, stability, and reactivity would depend on the specific conditions, such as pH and solvent, making it essential to consider these factors in practical applications.

Formula: C₁₇H₂₁N₃O₃

InChI: InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-9-8-14(20)15(21)19-11-13-6-4-12(10-18)5-7-13/h4-7,14H,8-9,11H2,1-3H3,(H,19,21)/t14-/m0/s1

InChI key: InChIKey=FVRHYUFGRVBYDA-AWEZNQCLSA-N

SMILES: C(OC(C)(C)C)(=O)N1[C@H](C(NCC2=CC=C(C#N)C=C2)=O)CC1

Synonyms:

• 1-Azetidinecarboxylic acid, 2-[[[(4-cyanophenyl)methyl]amino]carbonyl]-, 1,1-dimethylethyl ester, (2S)-
• 1,1-Dimethylethyl (2S)-2-[[[(4-cyanophenyl)methyl]amino]carbonyl]-1-azetidinecarboxylate
• (S)-tert-Butyl 2-((4-cyanobenzyl)carbamoyl)azetidine-1-carboxylate

N-Boc-N’-(4-cyanobenzyl)-2-L-azetidinecarboxamide

Controlled Product

CAS: 908259-42-7

Applications Intermediate in the preparation of labelled Ximelagatran.
References Koshio, H., et al.: Bioorg., Med. Chem., 12, 5415 (2004),

Formula: C₁₇H₂₁N₃O₃

Color and Shape: Neat

Molecular weight: 315.367

Ref: TR-B646135