meso-tert-Butyl hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate - ≥98% , CAS No.250275-15-1

CAS: 250275-15-1 Cat. No.: I169020 Molecular Weight: 212.29 EC Number: 689-843-9

GRADE & PURITY ≥98%

Synonyms

BCP23565 | EN300-100907 | AKOS015900121 | cis-2-Boc-Hexahydropyrrol[3,4-c]pyrrole | cis-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl ester | 3-tert-butoxycarbonyl-cis-3,7-diazabicyclo[3.3.0]octane | tert-Butyl (3aR,6aS)-hexahydropyrrolo[3,4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BCP23565 | EN300-100907 | AKOS015900121 | cis-2-Boc-Hexahydropyrrol[3, 4-c]pyrrole | cis-hexahydropyrrolo[3, 4-c]pyrrole-2-carboxylic acid tert-butyl ester | 3-tert-butoxycarbonyl-cis-3, 7-diazabicyclo[3.3.0]octane | tert-Butyl (3aR, 6aS)-hexahydropyrrolo[3, 4

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760558
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760558
• Canonical Smiles: CC(C)(C)OC(=O)N1CC2CNCC2C1
• IUPAC Name: tert-butyl (3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
• InChIKey: FYUVLZRRIRGSTE-DTORHVGOSA-N
• INCHI: 1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h8-9,12H,4-7H2,1-3H3/t8-,9+
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@H]2CNC[C@H]2C1
• WGK Germany: 3
• Molecular Weight: 212.29
• Reaxy-Rn: 11403473
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11403473&ln=

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 Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Carbamic acid ester - Carbonic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: 212.290 g/mol
• XLogP3: 0.700
• 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: 248.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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