5-Cbz-5-azaspiro[2.4]heptane-1-carboxylic acid , CAS No.150543-37-6

CAS: 150543-37-6 Cat. No.: C167444 Molecular Weight: 275.3 EC Number: 970-104-7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CC12CC2C(=O)O)C(=O)OCC3=CC=CC=C3
• IUPAC Name: 5-phenylmethoxycarbonyl-5-azaspiro[2.4]heptane-2-carboxylic acid
• InChIKey: ATCSVGGHJWQTPC-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO4/c17-13(18)12-8-15(12)6-7-16(10-15)14(19)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,18)
• Isomeric SMILES: C1CN(CC12CC2C(=O)O)C(=O)OCC3=CC=CC=C3
• Molecular Weight: 275.3
• Reaxy-Rn: 13249406
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13249406&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 Cyclopropanecarboxylic acids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Carbamic acid ester - Pyrrolidine - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: 275.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 275.116 Da
• Monoisotopic Mass: 275.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1