tert-butyl (3R)-3-(trifluoromethyl)piperazine-1-carboxylate - ≥97% , CAS No.1240587-88-5

CAS: 1240587-88-5 Cat. No.: T627661 Molecular Weight: 254.25 PubChem CID: 72210715

GRADE & PURITY ≥97%

Synonyms

1240587-88-5 | (R)-TERT-BUTYL 3-(TRIFLUOROMETHYL)PIPERAZINE-1-CARBOXYLATE | (R)-3-TRIFLUOROMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | (3R)-3-(Trifluoromethyl)-1-piperazinecarboxylic acid 1,1-Dimethylethyl Ester | TERT-BUTYL (3R)-3-(TRIFLUOROME

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1240587-88-5 | (R)-TERT-BUTYL 3-(TRIFLUOROMETHYL)PIPERAZINE-1-CARBOXYLATE | (R)-3-TRIFLUOROMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | (3R)-3-(Trifluoromethyl)-1-piperazinecarboxylic acid 1, 1-Dimethylethyl Ester | TERT-BUTYL (3R)-3-(TRIFLUOROME

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCNC(C1)C(F)(F)F
• IUPAC Name: tert-butyl (3R)-3-(trifluoromethyl)piperazine-1-carboxylate
• InChIKey: WCGKHZHOGLVVPU-SSDOTTSWSA-N
• INCHI: 1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-14-7(6-15)10(11,12)13/h7,14H,4-6H2,1-3H3/t7-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN[C@H](C1)C(F)(F)F
• PubChem CID: 72210715
• Molecular Weight: 254.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Carbamate esters Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Carbamic acid ester - Secondary aliphatic amine - Secondary amine - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Amine - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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: 254.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 254.124 Da
• Monoisotopic Mass: 254.124 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 286.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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