2-(1-(tert-Butoxycarbonyl)azetidin-3-yl)acetic acid - ≥98% , CAS No.183062-96-6

CAS: 183062-96-6 Cat. No.: I168085 Peso molecular: 215.25 Número EC: 808-601-7

GRADE & PURITY ≥98%

Synonyms

BB 0219578 | F8889-4925 | 3-Carboxymethyl-azetidine-1-carboxylic acid tert-butyl ester | 3-carboxymethylazetidine-1-carboxylic acid tert-butyl ester | (1-{[(1,1-dimethylethyl)oxy]carbonyl}-3-azetidinyl)acetic acid | 2-{1-[(tert-butoxy)carbonyl]azetidin-3-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BB 0219578 | F8889-4925 | 3-Carboxymethyl-azetidine-1-carboxylic acid tert-butyl ester | 3-carboxymethylazetidine-1-carboxylic acid tert-butyl ester | (1-{[(1, 1-dimethylethyl)oxy]carbonyl}-3-azetidinyl)acetic acid | 2-{1-[(tert-butoxy)carbonyl]azetidin-3-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488197160
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197160
• Sonrisas canónicas: CC(C)(C)OC(=O)N1CC(C1)CC(=O)O
• IUPAC Name: 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• InChIKey: VEFHUWJIRFTGRB-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• Isómeros SMILES: CC(C)(C)OC(=O)N1CC(C1)CC(=O)O
• Peso molecular: 215.25
• Reaxy-Rn: 7705937
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7705937&ln=

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: Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Carbamic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - 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

• Punto de fusión (°C): 118 °C
• Peso molecular: 215.250 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 215.116 Da
• Monoisotopic Mass: 215.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 263.000
• 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