tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate - ≥97% , CAS No.127708-09-2

CAS: 127708-09-2 Cat. No.: T628066 Molecular Weight: 199.25 PubChem CID: 14117043

GRADE & PURITY ≥97%

Synonyms

AKOS016843376 | 5-Boc-5-azabicyclo[2.2.1]heptan-2-one | SY277328 | DTXSID00556138 | F14330 | SB74209 | AKOS000279193 | SY097286 | EN300-7253574 | SB45364 | SCHEMBL3291082 | SB23061 | DS-4156 | 2-Oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid tert-butyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS016843376 | 5-Boc-5-azabicyclo[2.2.1]heptan-2-one | SY277328 | DTXSID00556138 | F14330 | SB74209 | AKOS000279193 | SY097286 | EN300-7253574 | SB45364 | SCHEMBL3291082 | SB23061 | DS-4156 | 2-Oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid tert-butyl

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2CC1CO2
• IUPAC Name: tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
• InChIKey: UETGVFOVBKMLPQ-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-8-4-7(11)6-13-8/h7-8H,4-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2CC1CO2
• Alternate CAS: 114676-79-8
• PubChem CID: 14117043
• Molecular Weight: 199.25

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: Pyrrolidine carboxylic acids Oxolanes Carbamate esters Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Morpholine-4-carboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Carbamic acid ester - Pyrrolidine - Oxolane - Oxacycle - Azacycle - Ether - Dialkyl ether - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aliphatic heteropolycyclic 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: 199.250 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.121 Da
• Monoisotopic Mass: 199.121 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 246.000
• 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