(S)-1-(1-Benzylpiperidin-4-yl)-pyrrolidine-2-carboxylic acid - ≥95% , CAS No.669713-67-1

CAS: 669713-67-1 Cat. No.: S1010177 Molecular Weight: 288.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C[C@H](N(C1)C2CCN(CC2)CC3=CC=CC=C3)C(=O)O
• IUPAC Name: (2S)-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
• InChIKey: JYLMRBVDIKEXAY-INIZCTEOSA-N
• INCHI: 1S/C17H24N2O2/c20-17(21)16-7-4-10-19(16)15-8-11-18(12-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,20,21)/t16-/m0/s1
• Molecular Weight: 288.400

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: Proline and derivatives L-alpha-amino acids Benzylamines Phenylmethylamines Pyrrolidine carboxylic acids Aminopiperidines Aralkylamines N-alkylpyrrolidines Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Proline or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Phenylmethylamine - Benzylamine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 4-aminopiperidine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic 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: 288.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 288.184 Da
• Monoisotopic Mass: 288.184 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 347.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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