O2-tert-butyl O5-methyl 2,7-diazaspiro[3.4]octane-2,5-dicarboxylate - ≥97% , CAS No.2028341-88-8

CAS: 2028341-88-8 Cat. No.: O631401 Molecular Weight: 270.32 EC Number: 857-234-9 PubChem CID: 121207767

GRADE & PURITY ≥97%

Synonyms

2-O-tert-butyl 5-O-methyl 2,7-diazaspiro[3.4]octane-2,5-dicarboxylate | 2-tert-Butyl 8-methyl 2,6-diazaspiro[3.4]octane-2,8-dicarboxylate | 2-(t-Butyl) 8-methyl 2,6-diazaspiro[3.4]octane-2,8-dicarboxylate | 2-Boc-2,6-diaza-spiro[3.4]octane-8-carboxylic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-O-tert-butyl 5-O-methyl 2, 7-diazaspiro[3.4]octane-2, 5-dicarboxylate | 2-tert-Butyl 8-methyl 2, 6-diazaspiro[3.4]octane-2, 8-dicarboxylate | 2-(t-Butyl) 8-methyl 2, 6-diazaspiro[3.4]octane-2, 8-dicarboxylate | 2-Boc-2, 6-diaza-spiro[3.4]octane-8-carboxylic ac

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2(C1)CNCC2C(=O)OC
• IUPAC Name: 2-O-tert-butyl 5-O-methyl 2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
• InChIKey: XIPQSKRVVLHMNT-UHFFFAOYSA-N
• INCHI: 1S/C13H22N2O4/c1-12(2,3)19-11(17)15-7-13(8-15)6-14-5-9(13)10(16)18-4/h9,14H,5-8H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2(C1)CNCC2C(=O)OC
• Alternate CAS: 2028341-88-8
• PubChem CID: 121207767
• Molecular Weight: 270.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Azetidinecarboxylic acids Methyl esters Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Azetidinecarboxylic acid - Methyl ester - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid ester - Azetidine - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 270.320 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 270.158 Da
• Monoisotopic Mass: 270.158 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 383.000
• 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