(R)-Benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate hydrochloride - ≥98% , CAS No.1217707-96-4

CAS: 1217707-96-4 Cat. No.: R1327968 Molecular Weight: 270.75

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C[C@@H](N(C1)C(=O)OCC2=CC=CC=C2)CN.Cl
• IUPAC Name: benzyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate;hydrochloride
• InChIKey: ONODQZLASNRARN-UTONKHPSSA-N
• INCHI: 1S/C13H18N2O2.ClH/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10,14H2;1H/t12-;/m1./s1
• Molecular Weight: 270.75

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 Carbamate esters Tertiary amines Azacyclic compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Tertiary amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic nitrogen compound - Hydrochloride - 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: 270.750 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 270.114 Da
• Monoisotopic Mass: 270.114 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 252.000
• 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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