(3S,4S)-Methyl 1-methyl-4-(naphthalen-2-yl)piperidine-3-carboxylate , CAS No.265112-64-9

CAS: 265112-64-9 Cat. No.: S1266105 Molecular Weight: 283.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CC[C@@H]([C@@H](C1)C(=O)OC)C2=CC3=CC=CC=C3C=C2
• IUPAC Name: methyl (3S,4S)-1-methyl-4-naphthalen-2-ylpiperidine-3-carboxylate
• InChIKey: HGWWVVYOQKETON-IAGOWNOFSA-N
• INCHI: 1S/C18H21NO2/c1-19-10-9-16(17(12-19)18(20)21-2)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17H,9-10,12H2,1-2H3/t16-,17-/m1/s1
• Molecular Weight: 283.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Naphthalenes Piperidinecarboxylic acids Aralkylamines Methyl esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Naphthalene - Piperidinecarboxylic acid - Aralkylamine - Benzenoid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 283.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 283.157 Da
• Monoisotopic Mass: 283.157 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 370.000
• 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