3-(2-Thienylcarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid - ≥90% , CAS No.1008645-20-2

CAS: 1008645-20-2 Cat. No.: T938429 Molecular Weight: 237.28 PubChem CID: 3726886

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1C2C1C(N(C2)C(=O)C3=CC=CS3)C(=O)O
• IUPAC Name: 3-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• InChIKey: CVMANSFIKWZMOH-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO3S/c13-10(8-2-1-3-16-8)12-5-6-4-7(6)9(12)11(14)15/h1-3,6-7,9H,4-5H2,(H,14,15)
• Isomeric SMILES: C1C2C1C(N(C2)C(=O)C3=CC=CS3)C(=O)O
• PubChem CID: 3726886
• Molecular Weight: 237.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Bicyclic amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Bicyclic amino acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids N-acylpiperidines Piperidinecarboxylic acids N-acylpyrrolidines 2-heteroaryl carboxamides Thiophene carboxamides Pyrrolidine carboxylic acids Heteroaromatic compounds Tertiary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - N-acyl-piperidine - Piperidinecarboxylic acid - 2-heteroaryl carboxamide - N-acylpyrrolidine - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Piperidine - Heteroaromatic compound - Thiophene - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic amino acids and derivatives. These are sugar amino acids in which the amino acid is attached to or partly borne within a bicyclic ring system.
• 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: 237.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.046 Da
• Monoisotopic Mass: 237.046 Da
• Topological Polar Surface Area: 85.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1