(S)-2-(Benzyloxy)-1-(pyrrolidin-1-yl)propan-1-one - ≥95% , CAS No.122151-32-0

CAS: 122151-32-0 Cat. No.: P725156 Molecular Weight: 233.31 EC Number: 601-832-2 PubChem CID: 10879038

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)N1CCCC1)OCC2=CC=CC=C2
• IUPAC Name: (2S)-2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
• InChIKey: TVZLBOSPKGJOTA-LBPRGKRZSA-N
• INCHI: 1S/C14H19NO2/c1-12(14(16)15-9-5-6-10-15)17-11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3/t12-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N1CCCC1)OCC2=CC=CC=C2
• PubChem CID: 10879038
• Molecular Weight: 233.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: N-acylpyrrolidines Tertiary carboxylic acid amides Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - N-acylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 233.310 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 233.142 Da
• Monoisotopic Mass: 233.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 243.000
• 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