tert-Butyl 2-cyanomorpholine-4-carboxylate - ≥98% , CAS No.1211592-70-9

CAS: 1211592-70-9 Cat. No.: T734779 Molecular Weight: 212.25 EC Number: 878-546-1 PubChem CID: 70700471

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCOC(C1)C#N
• IUPAC Name: tert-butyl 2-cyanomorpholine-4-carboxylate
• InChIKey: GZZBGWUQUIKDNN-UHFFFAOYSA-N
• INCHI: 1S/C10H16N2O3/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12/h8H,4-5,7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCOC(C1)C#N
• PubChem CID: 70700471
• Molecular Weight: 212.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines
        • Level5 Morpholine carboxylic acids and derivatives
          • Level6 Morpholine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Morpholine carboxylic acids and derivatives
• Direct Parent: Morpholine carboxylic acids
• Alternative Parents: Carbamate esters Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid - Carbamic acid ester - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.
• 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: 212.250 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 212.116 Da
• Monoisotopic Mass: 212.116 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 287.000
• 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