N-Benzoylmeroquinene tert-Butyl Ester - ≥95% , CAS No.52346-13-1

CAS: 52346-13-1 Cat. No.: N159285 Molecular Weight: 329.44 EC Number: 610-829-5 PubChem CID: 11809651

GRADE & PURITY ≥95%

Synonyms

MFCD08276275 | N-Benzoylmeroquinene tert-Butyl Ester | (3R,4S)-1-Benzoyl-3-vinyl-4-piperidineacetic Acid tert-Butyl Ester | tert-Butyl 2-((3R,4S)-1-benzoyl-3-vinylpiperidin-4-yl)acetate | tert-Butyl2-((3R,4S)-1-benzoyl-3-vinylpiperidin-4-yl)acetate | tert

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD08276275 | N-Benzoylmeroquinene tert-Butyl Ester | (3R, 4S)-1-Benzoyl-3-vinyl-4-piperidineacetic Acid tert-Butyl Ester | tert-Butyl 2-((3R, 4S)-1-benzoyl-3-vinylpiperidin-4-yl)acetate | tert-Butyl2-((3R, 4S)-1-benzoyl-3-vinylpiperidin-4-yl)acetate | tert

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CC1CCN(CC1C=C)C(=O)C2=CC=CC=C2
• IUPAC Name: tert-butyl 2-[(3R,4S)-1-benzoyl-3-ethenylpiperidin-4-yl]acetate
• InChIKey: LYFYOJAKMXFONP-RDJZCZTQSA-N
• INCHI: 1S/C20H27NO3/c1-5-15-14-21(19(23)16-9-7-6-8-10-16)12-11-17(15)13-18(22)24-20(2,3)4/h5-10,15,17H,1,11-14H2,2-4H3/t15-,17-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H]1CCN(C[C@@H]1C=C)C(=O)C2=CC=CC=C2
• PubChem CID: 11809651
• Molecular Weight: 329.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Benzamides Tertiary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 64 °C
• Molecular Weight: 329.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 329.199 Da
• Monoisotopic Mass: 329.199 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 460.000
• 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