(1S,3aR,6aS)-Ethyl octahydrocyclopenta[c]pyrrole-1-carboxylate hydrochloride - ≥95% , CAS No.1147103-42-1

CAS: 1147103-42-1 Cat. No.: S189795 Molecular Weight: 219.71 EC Number: 966-713-2 PubChem CID: 72183111

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772245
• Canonical Smiles: CCOC(=O)C1C2CCCC2CN1.Cl
• IUPAC Name: ethyl (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate;hydrochloride
• InChIKey: CHVSZCHUIDYZIU-YWUTZLAHSA-N
• INCHI: 1S/C10H17NO2.ClH/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9;/h7-9,11H,2-6H2,1H3;1H/t7-,8-,9-;/m0./s1
• Isomeric SMILES: CCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1.Cl
• PubChem CID: 72183111
• Molecular Weight: 219.71

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 Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - Alpha-amino acid ester - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Fatty acid ester - Fatty acyl - Pyrrolidine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - 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: 219.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 219.103 Da
• Monoisotopic Mass: 219.103 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• 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: 2

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