benzyl 3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate - ≥97% , CAS No.362704-72-1

CAS: 362704-72-1 Cat. No.: B176264 Molecular Weight: 261.277

GRADE & PURITY ≥97%

Synonyms

EN300-7424547 | A874380 | SY098284 | AM100723 | benzyl 3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate | AKOS015836893 | 1-Cbz-3-methoxycarbonylmethylene-azetidine | benzyl3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate | DTXSID30718782 | AS-339

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-7424547 | A874380 | SY098284 | AM100723 | benzyl 3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate | AKOS015836893 | 1-Cbz-3-methoxycarbonylmethylene-azetidine | benzyl3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate | DTXSID30718782 | AS-339

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C=C1CN(C1)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate
• InChIKey: RADJACRBEVKPOT-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO4/c1-18-13(16)7-12-8-15(9-12)14(17)19-10-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
• Isomeric SMILES: COC(=O)C=C1CN(C1)C(=O)OCC2=CC=CC=C2
• Molecular Weight: 261.277
• Reaxy-Rn: 14380473
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14380473&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Azetidinecarboxylic acids Methyl esters Enoate esters Carbamate esters Tertiary amines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Azetidinecarboxylic acid - Carbamic acid ester - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Azetidine - Carboxylic acid ester - Tertiary amine - Amino acid or derivatives - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 261.269 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 261.1 Da
• Monoisotopic Mass: 261.1 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 364.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1