6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl ester - ≥97% , CAS No.114214-49-2

CAS: 114214-49-2 Cat. No.: O172132 Molecular Weight: 185.223 EC Number: 676-408-3

GRADE & PURITY ≥97%

Synonyms

SY010056 | AKOS006228235 | EINECS 205-418-9 | 1-(tert-Butoxycarbonyl)-3,4-epoxypyrrolidine | EN300-27365 | GS-3878 | 1-tert-butoxycarbonyl-3,4-epoxypyrrolidine | A2325 | 1-t-butoxycarbonyl-3,4-epoxypyrrolidine | BB 0253897 | 6-Oxa-3-aza-bicyclo[3.1.0]hexa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY010056 | AKOS006228235 | EINECS 205-418-9 | 1-(tert-Butoxycarbonyl)-3, 4-epoxypyrrolidine | EN300-27365 | GS-3878 | 1-tert-butoxycarbonyl-3, 4-epoxypyrrolidine | A2325 | 1-t-butoxycarbonyl-3, 4-epoxypyrrolidine | BB 0253897 | 6-Oxa-3-aza-bicyclo[3.1.0]hexa

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196534
• Canonical Smiles: CC(C)(C)OC(=O)N1CC2C(C1)O2
• IUPAC Name: tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
• InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO3/c1-9(2,3)13-8(11)10-4-6-7(5-10)12-6/h6-7H,4-5H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2C(C1)O2
• Molecular Weight: 185.223
• Reaxy-Rn: 6138655
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6138655&ln=

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 Carbamate esters Oxacyclic compounds Epoxides 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 - Pyrrolidine - Carbamic acid ester - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - 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

• Refractive Index: 1.46
• Flash Point(°C): 107 °C
• Molecular Weight: 185.220 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 185.105 Da
• Monoisotopic Mass: 185.105 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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