2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.1]hexane-4-carboxylic acid - ≥97% , CAS No.220598-45-8

CAS: 220598-45-8 Cat. No.: A632119 Molecular Weight: 227.26 EC Number: 849-808-2 PubChem CID: 57227352

GRADE & PURITY ≥97%

Synonyms

2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.1]hexane-4-carboxylicacid | 2-tert-Butoxycarbonyl-2-azabicyclo[2.1.1]hexane-4-carboxylic acid | AKOS027337074 | AS-52342 | MFCD28501912 | SCHEMBL20296219 | 2-Boc-2-azabicyclo[2.1.1]hexane-4-carboxylic acid | 2-[(

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.1]hexane-4-carboxylicacid | 2-tert-Butoxycarbonyl-2-azabicyclo[2.1.1]hexane-4-carboxylic acid | AKOS027337074 | AS-52342 | MFCD28501912 | SCHEMBL20296219 | 2-Boc-2-azabicyclo[2.1.1]hexane-4-carboxylic acid | 2-[(

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2(CC1C2)C(=O)O
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-4-carboxylic acid
• InChIKey: YAUYMBIICLFXOX-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO4/c1-10(2,3)16-9(15)12-6-11(8(13)14)4-7(12)5-11/h7H,4-6H2,1-3H3,(H,13,14)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2(CC1C2)C(=O)O
• Alternate CAS: 220598-45-8
• PubChem CID: 57227352
• Molecular Weight: 227.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Carbamate esters Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Carbamic acid ester - Amino acid or derivatives - Tertiary amine - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 0.800
• 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: 338.000
• 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