ethyl rel-(1R,5S,6r)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate - ≥97% , CAS No.174456-76-9

CAS: 174456-76-9 Cat. No.: E630292 Molecular Weight: 245.32 PubChem CID: 11791445

GRADE & PURITY ≥97%

Synonyms

174456-76-9 | EXO-3-BENZYL-3-AZABICYCLO[3.1.0]HEXANE-6-CARBOXYLIC ACID ETHYL ESTER | ethyl (1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate | 3-Azabicyclo[3.1.0]hexane-6-carboxylic acid, 3-(phenylmethyl)-, ethylester, (1a,5a,6a)- | SCHEMBL18517409

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

174456-76-9 | EXO-3-BENZYL-3-AZABICYCLO[3.1.0]HEXANE-6-CARBOXYLIC ACID ETHYL ESTER | ethyl (1R, 5S)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate | 3-Azabicyclo[3.1.0]hexane-6-carboxylic acid, 3-(phenylmethyl)-, ethylester, (1a, 5a, 6a)- | SCHEMBL18517409

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1C2C1CN(C2)CC3=CC=CC=C3
• IUPAC Name: ethyl (1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
• InChIKey: YUKFHBYDDJRSIY-PBWFPOADSA-N
• INCHI: 1S/C15H19NO2/c1-2-18-15(17)14-12-9-16(10-13(12)14)8-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13+,14?
• Isomeric SMILES: CCOC(=O)C1[C@H]2[C@@H]1CN(C2)CC3=CC=CC=C3
• PubChem CID: 11791445
• Molecular Weight: 245.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Cyclopropanecarboxylic acids and derivatives Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Piperidinecarboxylic acid - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 245.320 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 245.142 Da
• Monoisotopic Mass: 245.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 300.000
• 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