tert-Butyl 2,6-diazaspiro[3.4]octane-2-carboxylate oxalate - ≥95% , CAS No.1359656-10-2

CAS: 1359656-10-2 Cat. No.: T1018890 Molecular Weight: 302.32 PubChem CID: 73554186

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2(C1)CCNC2.C(=O)(C(=O)O)O
• IUPAC Name: tert-butyl 2,7-diazaspiro[3.4]octane-2-carboxylate;oxalic acid
• InChIKey: TUOCSHQIBXURFJ-UHFFFAOYSA-N
• INCHI: 1S/C11H20N2O2.C2H2O4/c1-10(2,3)15-9(14)13-7-11(8-13)4-5-12-6-11;3-1(4)2(5)6/h12H,4-8H2,1-3H3;(H,3,4)(H,5,6)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2(C1)CCNC2.C(=O)(C(=O)O)O
• PubChem CID: 73554186
• Molecular Weight: 302.32

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: Dicarboxylic acids and derivatives Pyrrolidines Carbamate esters Tertiary amines Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Azetidinecarboxylic acid - Dicarboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - 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: 302.320 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 302.148 Da
• Monoisotopic Mass: 302.148 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 336.000
• 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: 2

XLogP3