2-Boc-7-oxo-5-oxa-2-azaspiro[3.4]octane - ≥95% , CAS No.1408075-90-0

CAS: 1408075-90-0 Cat. No.: B167201 Molecular Weight: 227.26 EC Number: 809-126-8

GRADE & PURITY ≥95%

Synonyms

2-Boc-5-oxa-2-azaspiro[3.4]octane-7-one | AS-51787 | 1408075-90-0 | PB37922 | SY099981 | EN300-268431 | SCHEMBL19693776 | 5-Oxa-2-azaspiro[3.4]octane-2-carboxylic acid, 7-oxo-, 1,1-dimethylethyl ester | SB20673 | Z2037320672 | 2-Boc-7-oxo-5-oxa-2-azaspiro

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application：

Spirocyclic building block was first synthesized by Carreira and coworkers, which provides a new area of chemical space with straightforward functional handles for further diversification.

Specifications

Synonyms

2-Boc-5-oxa-2-azaspiro[3.4]octane-7-one | AS-51787 | 1408075-90-0 | PB37922 | SY099981 | EN300-268431 | SCHEMBL19693776 | 5-Oxa-2-azaspiro[3.4]octane-2-carboxylic acid, 7-oxo-, 1, 1-dimethylethyl ester | SB20673 | Z2037320672 | 2-Boc-7-oxo-5-oxa-2-azaspiro

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772265
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772265
• Canonical Smiles: CC(C)(C)OC(=O)N1CC2(C1)CC(=O)CO2
• IUPAC Name: tert-butyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
• InChIKey: KMHUVVBPRISZRL-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO4/c1-10(2,3)16-9(14)12-6-11(7-12)4-8(13)5-15-11/h4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2(C1)CC(=O)CO2
• Molecular Weight: 227.26
• Reaxy-Rn: 23575413
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23575413&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Azetidinecarboxylic acids or derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Azetidinecarboxylic acids or derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidinecarboxylic acids
• Alternative Parents: Furanones Oxolanes Carbamate esters Cyclic ketones Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azetidinecarboxylic acid - 3-furanone - Oxolane - Carbamic acid ester - Ketone - Cyclic ketone - Dialkyl ether - Ether - Oxacycle - Azacycle - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azetidinecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an azetidine ring.
• 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: 227.260 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 227.116 Da
• Monoisotopic Mass: 227.116 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 325.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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