tert-butyl cis-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate - ≥97%

Cat. No.: T175175

GRADE & PURITY ≥97%

Synonyms

TERT-BUTYL (4AR,7AR)-OCTAHYDRO-1H-PYRROLO[3,4-B]PYRIDINE-1-CARBOXYLATE | D77956 | tert-Butyl cis-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate | (4aR,7aR)-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate | A880681 | rel-1,1-dimethylethyl (

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

TERT-BUTYL (4AR, 7AR)-OCTAHYDRO-1H-PYRROLO[3, 4-B]PYRIDINE-1-CARBOXYLATE | D77956 | tert-Butyl cis-octahydro-1H-pyrrolo[3, 4-b]pyridine-1-carboxylate | (4aR, 7aR)-tert-Butyl octahydro-1H-pyrrolo[3, 4-b]pyridine-1-carboxylate | A880681 | rel-1, 1-dimethylethyl (

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC2C1CNC2
• IUPAC Name: tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
• InChIKey: LGEWGFOMLJQHLL-ZJUUUORDSA-N
• INCHI: 1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m1/s1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Piperidinecarboxylic acids Pyridines and derivatives Pyrrolidines Carbamate esters Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Pyrrolopyridine - Piperidine - Pyridine - Carbamic acid ester - Pyrrolidine - Carbonic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 226.320 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 226.168 Da
• Monoisotopic Mass: 226.168 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• 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