diethyl 2-(1-tert-butoxycarbonylazetidin-3-yl)propanedioate - ≥97% , CAS No.183062-95-5

CAS: 183062-95-5 Cat. No.: D637826 Peso molecular: 315.36 PubChem CID: 11823210

GRADE & PURITY ≥97%

Synonyms

A846223 | Diethyl2-(1-(tert-butoxycarbonyl)azetidin-3-yl)malonate | Propanedioic acid, 2-[1-[(1,1-dimethylethoxy)carbonyl]-3-azetidinyl]-, 1,3-diethyl ester | 1,3-diethyl 2-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}propanedioate | DTXSID80473874 | Diethyl 2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A846223 | Diethyl2-(1-(tert-butoxycarbonyl)azetidin-3-yl)malonate | Propanedioic acid, 2-[1-[(1, 1-dimethylethoxy)carbonyl]-3-azetidinyl]-, 1, 3-diethyl ester | 1, 3-diethyl 2-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}propanedioate | DTXSID80473874 | Diethyl 2

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(C1CN(C1)C(=O)OC(C)(C)C)C(=O)OCC
• IUPAC Name: diethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanedioate
• InChIKey: KTCLYNBSLIGGFX-UHFFFAOYSA-N
• INCHI: 1S/C15H25NO6/c1-6-20-12(17)11(13(18)21-7-2)10-8-16(9-10)14(19)22-15(3,4)5/h10-11H,6-9H2,1-5H3
• Isómeros SMILES: CCOC(=O)C(C1CN(C1)C(=O)OC(C)(C)C)C(=O)OCC
• CAS alternativo: 183062-95-5
• PubChem CID: 11823210
• Peso molecular: 315.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azetidines
      • Subclass Azetidinecarboxylic acids or derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azetidines
• Subclass: Azetidinecarboxylic acids or derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidinecarboxylic acids
• Alternative Parents: Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carbamate esters Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Carbamic acid ester - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as azetidinecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an azetidine ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 315.360 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 315.168 Da
• Monoisotopic Mass: 315.168 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 404.000
• 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