cis-3,6-Diazabicyclo[3.2.0]heptane-3-carboxylic acid benzyl ester , CAS No.370881-68-8

CAS: 370881-68-8 Cat. No.: C942787 Molecular Weight: 232.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1[C@@H]2CN(C[C@@H]2N1)C(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl (1R,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
• InChIKey: BCONCMOUSFKNCK-NEPJUHHUSA-N
• INCHI: 1S/C13H16N2O2/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12+/m1/s1
• Molecular Weight: 232.280

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 1,4-diazepanes Carbamate esters Azetidines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 1,4-diazepane - Diazepane - Carbamic acid ester - Pyrrolidine - Azetidine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic 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: 232.280 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 232.121 Da
• Monoisotopic Mass: 232.121 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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