1-tert-butoxycarbonyl-4-cyano-piperidine-4-carboxylic acid - ≥97% , CAS No.495415-34-4

CAS: 495415-34-4 Cat. No.: T633983 Peso molecular: 254.28 Número EC: 960-997-1 PubChem CID: 57750275

GRADE & PURITY ≥97%

Synonyms

AS-36686 | 1-tert-butoxycarbonyl-4-cyano-4-piperidinecarboxylic acid | URBDNSCLBSLLFQ-UHFFFAOYSA-N | 4-cyano-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester | 1-(tert-Butoxycarbonyl)-4-cyanopiperidine-4-carboxylicacid | 1-[(tert-butoxy)carbonyl]-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-36686 | 1-tert-butoxycarbonyl-4-cyano-4-piperidinecarboxylic acid | URBDNSCLBSLLFQ-UHFFFAOYSA-N | 4-cyano-piperidine-1, 4-dicarboxylic acid mono-tert-butyl ester | 1-(tert-Butoxycarbonyl)-4-cyanopiperidine-4-carboxylicacid | 1-[(tert-butoxy)carbonyl]-4-

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(CC1)(C#N)C(=O)O
• IUPAC Name: 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• InChIKey: URBDNSCLBSLLFQ-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O4/c1-11(2,3)18-10(17)14-6-4-12(8-13,5-7-14)9(15)16/h4-7H2,1-3H3,(H,15,16)
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C(=O)O
• CAS alternativo: 495415-34-4
• PubChem CID: 57750275
• Peso molecular: 254.28

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 Tertiary amines Amino acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Carbamic acid ester - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Azacycle - Nitrile - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - 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: 254.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 254.127 Da
• Monoisotopic Mass: 254.127 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 394.000
• 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