tert-butyl (1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate - ≥97% , CAS No.958457-61-9

CAS: 958457-61-9 Cat. No.: T635351 Molecular Weight: 213.28 PubChem CID: 39872284

GRADE & PURITY ≥97%

Synonyms

tert-butyl (1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate | 958457-61-9 | SCHEMBL1340048 | AKOS026742457 | EN300-88791 | F86292 | (1S,2S,5R)-2-Hydroxymethyl-3-aza-bicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl ester | tert-butyl(1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

tert-butyl (1S, 2S, 5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate | 958457-61-9 | SCHEMBL1340048 | AKOS026742457 | EN300-88791 | F86292 | (1S, 2S, 5R)-2-Hydroxymethyl-3-aza-bicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl ester | tert-butyl(1

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2CC2C1CO
• IUPAC Name: tert-butyl (1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• InChIKey: SRRXFFKYXKCTOS-XHNCKOQMSA-N
• INCHI: 1S/C11H19NO3/c1-11(2,3)15-10(14)12-5-7-4-8(7)9(12)6-13/h7-9,13H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1CO
• PubChem CID: 39872284
• Molecular Weight: 213.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Pyrrolidine carboxylic acids Carbamate esters Tertiary amines Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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: 213.270 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 213.136 Da
• Monoisotopic Mass: 213.136 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• 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