1-[(tert-butoxy)carbonyl]-3,3-difluoropiperidine-4-carboxylic acid - ≥97% , CAS No.1303972-81-7

CAS: 1303972-81-7 Cat. No.: T173270 Peso molecular: 265.257 Número EC: 835-453-0 PubChem CID: 72207303

GRADE & PURITY ≥97%

Synonyms

1,4-Piperidinedicarboxylic acid, 3,3-difluoro-, 1-(1,1-dimethylethyl) ester | EN300-191341 | 1303972-81-7 | MFCD34468124 | 1-[(tert-butoxy)carbonyl]-3,3-difluoropiperidine-4-carboxylic acid | AKOS024242350 | 1-(tert-butoxycarbonyl)-3,3-difluoropiperidine-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1, 4-Piperidinedicarboxylic acid, 3, 3-difluoro-, 1-(1, 1-dimethylethyl) ester | EN300-191341 | 1303972-81-7 | MFCD34468124 | 1-[(tert-butoxy)carbonyl]-3, 3-difluoropiperidine-4-carboxylic acid | AKOS024242350 | 1-(tert-butoxycarbonyl)-3, 3-difluoropiperidine-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(C(C1)(F)F)C(=O)O
• IUPAC Name: 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• InChIKey: HZMYOCGJMSBEDV-UHFFFAOYSA-N
• INCHI: 1S/C11H17F2NO4/c1-10(2,3)18-9(17)14-5-4-7(8(15)16)11(12,13)6-14/h7H,4-6H2,1-3H3,(H,15,16)
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(C(C1)(F)F)C(=O)O
• PubChem CID: 72207303
• Peso molecular: 265.257

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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

Propiedades químicas y físicas

• Peso molecular: 265.250 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 265.113 Da
• Monoisotopic Mass: 265.113 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 351.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1