Rlh 033 , CAS No.157097-10-4

CAS: 157097-10-4 Cat. No.: R933216 Molecular Weight: 459.000

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(C1)(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCCN3CCC(CC3)C4=CC=CC=C4.Cl
• IUPAC Name: 2-(4-phenylpiperidin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
• InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
• INCHI: 1S/C25H30N2O4.ClH/c28-24(25(14-4-5-15-25)22-8-10-23(11-9-22)27(29)30)31-19-18-26-16-12-21(13-17-26)20-6-2-1-3-7-20;/h1-3,6-11,21H,4-5,12-19H2;1H
• Molecular Weight: 459.000

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: Nitrobenzenes Nitroaromatic compounds Aralkylamines Trialkylamines Carboxylic acid esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrobenzene - Nitroaromatic compound - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Carbonyl group - Aromatic heteromonocyclic 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: 459.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 458.197 Da
• Monoisotopic Mass: 458.197 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 591.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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