(R)-1-((Benzyloxy)carbonyl)pyrrolidin-3-yl methanesulfonate - ≥95% , CAS No.122536-68-9

CAS: 122536-68-9 Cat. No.: R1274557 Molecular Weight: 299.34 PubChem CID: 14555473

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)OC1CCN(C1)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate
• InChIKey: LNRBIPMUYLVQFG-GFCCVEGCSA-N
• INCHI: 1S/C13H17NO5S/c1-20(16,17)19-12-7-8-14(9-12)13(15)18-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m1/s1
• Isomeric SMILES: CS(=O)(=O)O[C@@H]1CCN(C1)C(=O)OCC2=CC=CC=C2
• PubChem CID: 14555473
• Molecular Weight: 299.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Pyrrolidine carboxylic acids Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Organosulfonic acid ester - Sulfonic acid ester - Methanesulfonate - Pyrrolidine - Organic sulfonic acid or derivatives - Carbamic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 299.340 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 299.083 Da
• Monoisotopic Mass: 299.083 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 425.000
• 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