Tert-butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate - ≥95% , CAS No.185693-02-1

CAS: 185693-02-1 Cat. No.: T294554 Molecular Weight: 212.29 EC Number: 803-184-8 PubChem CID: 44474550

GRADE & PURITY ≥95%

Synonyms

PB28797 | tert-butyl hexahydropyrrolo-[2,3-c]pyrrole-1(2H)-carboxylate | 1-Boc-hexahydro-pyrrolo[3,4-b]pyrrole | 1-Boc-hexahydropyrrolo[3,4-b]pyrrole | A812976 | HEXAHYDRO-PYRROLO[3,4-B]PYRROLE-1-CARBOXYLICACIDTERT-BUTYLESTER | OIKZNKIPPFFTKA-UHFFFAOYSA-N

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

PB28797 | tert-butyl hexahydropyrrolo-[2, 3-c]pyrrole-1(2H)-carboxylate | 1-Boc-hexahydro-pyrrolo[3, 4-b]pyrrole | 1-Boc-hexahydropyrrolo[3, 4-b]pyrrole | A812976 | HEXAHYDRO-PYRROLO[3, 4-B]PYRROLE-1-CARBOXYLICACIDTERT-BUTYLESTER | OIKZNKIPPFFTKA-UHFFFAOYSA-N

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2C1CNC2
• IUPAC Name: tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
• InChIKey: OIKZNKIPPFFTKA-UHFFFAOYSA-N
• INCHI: 1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-4-8-6-12-7-9(8)13/h8-9,12H,4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2C1CNC2
• PubChem CID: 44474550
• Molecular Weight: 212.29

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: Carbamate esters Tertiary amines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Carbamic acid ester - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen 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

• Refractive Index: 1.494
• Flash Point(°C): 132.451ºC
• Boil Point(°C): 295.397ºC at 760 mmHg
• Molecular Weight: 212.290 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 212.152 Da
• Monoisotopic Mass: 212.152 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 260.000
• 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