(1S，3aR，6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate - ≥98% , CAS No.714194-68-0

CAS: 714194-68-0 Cat. No.: T734439 PubChem CID: 59428239

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C1C2CCCC2CN1
• IUPAC Name: tert-butyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
• InChIKey: NEKNRPZRUGJBHN-GUBZILKMSA-N
• INCHI: 1S/C12H21NO2/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10/h8-10,13H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1
• Alternate CAS: 714194-68-0
• PubChem CID: 59428239

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 acid esters Pyrrolidine carboxylic acids Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - Alpha-amino acid ester - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Secondary amine - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Amine - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - 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: 211.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 211.157 Da
• Monoisotopic Mass: 211.157 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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