(R)-tert-Butyl 3-(aminomethyl)morpholine-4-carboxylate - ≥98% , CAS No.1187929-33-4

CAS: 1187929-33-4 Cat. No.: T732061 Peso molecular: 216.28 PubChem CID: 44182323

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCOCC1CN
• IUPAC Name: tert-butyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
• InChIKey: IRSSIQNSBCQILH-MRVPVSSYSA-N
• INCHI: 1S/C10H20N2O3/c1-10(2,3)15-9(13)12-4-5-14-7-8(12)6-11/h8H,4-7,11H2,1-3H3/t8-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCOC[C@H]1CN
• PubChem CID: 44182323
• Peso molecular: 216.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Morpholine carboxylic acids and derivatives
• Direct Parent: Morpholine carboxylic acids
• Alternative Parents: Carbamate esters Tertiary amines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid - Carbamic acid ester - Tertiary amine - Dialkyl ether - Ether - Azacycle - Oxacycle - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 216.280 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 216.147 Da
• Monoisotopic Mass: 216.147 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• 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: 1