tert-Butyl pyrazolidine-1-carboxylate - ≥95% , CAS No.57699-91-9

CAS: 57699-91-9 Cat. No.: T730198 Molecular Weight: 172.23 EC Number: 873-445-9 PubChem CID: 21857793

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)N1CCCN1
• IUPAC Name: tert-butyl pyrazolidine-1-carboxylate
• InChIKey: MYFMFEXSUJUPEC-UHFFFAOYSA-N
• INCHI: 1S/C8H16N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h9H,4-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCN1
• PubChem CID: 21857793
• Molecular Weight: 172.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Pyrazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Pyrazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolidines
• Alternative Parents: Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrazolidine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolidines. These are compounds containing a pyrazolidine ring, which is a five-member saturated aliphatic ring with two nitrogen atoms (at positions 1 and 2) and three 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: 172.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 172.121 Da
• Monoisotopic Mass: 172.121 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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: 1