(R)-Benzyl (pyrrolidin-2-ylmethyl)carbamate hydrochloride - ≥95% , CAS No.1217652-74-8

CAS: 1217652-74-8 Cat. No.: R1352342 Peso molecular: 270.75 PubChem CID: 45072656

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(NC1)CNC(=O)OCC2=CC=CC=C2.Cl
• IUPAC Name: benzyl N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate;hydrochloride
• InChIKey: AEFMEOUFLZOLHQ-UTONKHPSSA-N
• INCHI: 1S/C13H18N2O2.ClH/c16-13(15-9-12-7-4-8-14-12)17-10-11-5-2-1-3-6-11;/h1-3,5-6,12,14H,4,7-10H2,(H,15,16);1H/t12-;/m1./s1
• Isómeros SMILES: C1C[C@@H](NC1)CNC(=O)OCC2=CC=CC=C2.Cl
• PubChem CID: 45072656
• Peso molecular: 270.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Pyrrolidines Carbamate esters Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrolidine - Carbamic acid ester - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 270.750 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 270.114 Da
• Monoisotopic Mass: 270.114 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 240.000
• 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: 2

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