(1R,2S,5S)-3-(tert-Butoxycarbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid - ≥95% , CAS No.219754-02-6

CAS: 219754-02-6 Cat. No.: R588182 Molecular Weight: 255.31 PubChem CID: 10848612

GRADE & PURITY ≥95%

Synonyms

AS-79171 | (1R,2S,5S)-3-[(tert-butoxy)carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid | rel-(1R,2S,5S)-3-tert-butoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid | (1R,2S,5S)-rel-3-(tert-Butoxycarbonyl)-6,6-dimethyl-

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

AS-79171 | (1R, 2S, 5S)-3-[(tert-butoxy)carbonyl]-6, 6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid | rel-(1R, 2S, 5S)-3-tert-butoxycarbonyl-6, 6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid | (1R, 2S, 5S)-rel-3-(tert-Butoxycarbonyl)-6, 6-dimethyl-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C2C1C(N(C2)C(=O)OC(C)(C)C)C(=O)O)C
• IUPAC Name: (1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• InChIKey: MFBZMDIQWYXOSP-CIUDSAMLSA-N
• INCHI: 1S/C13H21NO4/c1-12(2,3)18-11(17)14-6-7-8(13(7,4)5)9(14)10(15)16/h7-9H,6H2,1-5H3,(H,15,16)/t7-,8-,9-/m0/s1
• Isomeric SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)O)C
• Alternate CAS: 219754-02-6
• PubChem CID: 10848612
• Molecular Weight: 255.31

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: Alpha amino acids and derivatives Piperidinecarboxylic acids Pyrrolidine carboxylic acids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Piperidine - Carbamic acid ester - Pyrrolidine - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Aliphatic 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: 255.310 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.147 Da
• Monoisotopic Mass: 255.147 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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