tert-butyl 1,8-dioxa-5-azaspiro[2.6]nonane-5-carboxylate - ≥97% , CAS No.1063733-66-3

CAS: 1063733-66-3 Cat. No.: T637392 Molecular Weight: 229.27 EC Number: 847-447-5 PubChem CID: 57732105

GRADE & PURITY ≥97%

Synonyms

8-Boc-1,5-dioxa-8-azaspiro[2.6]nonane | EN300-6496926 | TERT-BUTYL 1,5-DIOXA-8-AZASPIRO[2.6]NONANE-8-CARBOXYLATE | AT33320 | PS-20905 | tert-Butyl 1,5-dioxa-8-azaspiro[2.6]nonane-8-carboxylate, AldrichCPR | SY324346 | 1063733-66-3 | Z1505698506 | SCHEMBL1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

8-Boc-1, 5-dioxa-8-azaspiro[2.6]nonane | EN300-6496926 | TERT-BUTYL 1, 5-DIOXA-8-AZASPIRO[2.6]NONANE-8-CARBOXYLATE | AT33320 | PS-20905 | tert-Butyl 1, 5-dioxa-8-azaspiro[2.6]nonane-8-carboxylate, AldrichCPR | SY324346 | 1063733-66-3 | Z1505698506 | SCHEMBL1

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCOCC2(C1)CO2
• IUPAC Name: tert-butyl 1,8-dioxa-5-azaspiro[2.6]nonane-5-carboxylate
• InChIKey: FRFINYDYCUOIEK-UHFFFAOYSA-N
• INCHI: 1S/C11H19NO4/c1-10(2,3)16-9(13)12-4-5-14-7-11(6-12)8-15-11/h4-8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCOCC2(C1)CO2
• Alternate CAS: 1063733-66-3
• PubChem CID: 57732105
• Molecular Weight: 229.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazepines
      • Subclass 1,4-oxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazepines
• Subclass: 1,4-oxazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-oxazepines
• Alternative Parents: Carbamate esters Tertiary amines Oxacyclic compounds Epoxides Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Para-oxazepine - Carbamic acid ester - Tertiary amine - Dialkyl ether - Oxirane - Ether - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-oxazepines. These are organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively.
• 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: 229.270 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.131 Da
• Monoisotopic Mass: 229.131 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 286.000
• 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