(1R,5S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid - ≥97% , CAS No.1446947-55-2

CAS: 1446947-55-2 Cat. No.: A629274 Molecular Weight: 227.26 EC Number: 116-396-4 PubChem CID: 92975800

GRADE & PURITY ≥97%

Synonyms

1446947-55-2 | (1R,5S)-2-(tert-butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-1-carboxylic acid | (1R,5S)-2-Boc-2-azabicyclo[3.1.0]hexane-1-carboxylic acid | (1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid | SCHEMBL2394

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1446947-55-2 | (1R, 5S)-2-(tert-butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-1-carboxylic acid | (1R, 5S)-2-Boc-2-azabicyclo[3.1.0]hexane-1-carboxylic acid | (1R, 5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid | SCHEMBL2394

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2C1(C2)C(=O)O
• IUPAC Name: (1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
• InChIKey: ALUFNEQAPCLIBB-WRWORJQWSA-N
• INCHI: 1S/C11H17NO4/c1-10(2,3)16-9(15)12-5-4-7-6-11(7,12)8(13)14/h7H,4-6H2,1-3H3,(H,13,14)/t7-,11+/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2[C@]1(C2)C(=O)O
• PubChem CID: 92975800
• Molecular Weight: 227.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Piperidinecarboxylic acids Pyrrolidine carboxylic acids Cyclopropanecarboxylic 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: Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Piperidine - Pyrrolidine - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 227.260 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 227.116 Da
• Monoisotopic Mass: 227.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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