Methyl 1-Acetyl-3-azetidinecarboxylate - ≥97% , CAS No.1353953-76-0

CAS: 1353953-76-0 Cat. No.: M691775 Molecular Weight: 157.169 PubChem CID: 58645832

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)N1CC(C1)C(=O)OC
• IUPAC Name: methyl 1-acetylazetidine-3-carboxylate
• InChIKey: HZHPHZDQKWKVGY-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO3/c1-5(9)8-3-6(4-8)7(10)11-2/h6H,3-4H2,1-2H3
• Isomeric SMILES: CC(=O)N1CC(C1)C(=O)OC
• PubChem CID: 58645832
• Molecular Weight: 157.169

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Azetidinecarboxylic acids or derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidinecarboxylic acids
• Alternative Parents: Tertiary carboxylic acid amides Methyl esters Acetamides Tertiary amines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Acetamide - Methyl ester - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Tertiary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 157.170 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 157.074 Da
• Monoisotopic Mass: 157.074 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 184.000
• 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