benzyl 3-cyanopyrrolidine-1-carboxylate - ≥97% , CAS No.188846-99-3

CAS: 188846-99-3 Cat. No.: B175326 Molecular Weight: 230.267

GRADE & PURITY ≥97%

Synonyms

3-(imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide hydrochloride | BENZYL3-CYANOPYRROLIDINE-1-CARBOXYLATE | 1-CBZ-3-CYANOPYRROLIDINE | 1-Pyrrolidinecarboxylic acid, 3-cyano-, phenylme

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(imidazo(1, 2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide hydrochloride | BENZYL3-CYANOPYRROLIDINE-1-CARBOXYLATE | 1-CBZ-3-CYANOPYRROLIDINE | 1-Pyrrolidinecarboxylic acid, 3-cyano-, phenylme

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CC1C#N)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 3-cyanopyrrolidine-1-carboxylate
• InChIKey: WNULFIVJZGZMEY-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O2/c14-8-12-6-7-15(9-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
• Isomeric SMILES: C1CN(CC1C#N)C(=O)OCC2=CC=CC=C2
• Molecular Weight: 230.267
• Reaxy-Rn: 11615604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11615604&ln=

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 Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Carbonitrile - Nitrile - Organoheterocyclic compound - Azacycle - Cyanide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - 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: 230.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 230.106 Da
• Monoisotopic Mass: 230.106 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 315.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1