Tert-butyl 4-(4-hydroxybenzyl)piperazine-1-carboxylate , CAS No.77278-44-5

CAS: 77278-44-5 Cat. No.: T1012970 PubChem CID: 20294513

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)O
• IUPAC Name: tert-butyl 4-[(4-hydroxyphenyl)methyl]piperazine-1-carboxylate
• InChIKey: MHCKQOSVLILWQH-UHFFFAOYSA-N
• INCHI: 1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)12-13-4-6-14(19)7-5-13/h4-7,19H,8-12H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)O
• PubChem CID: 20294513

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Phenylmethylamines Benzylamines N-alkylpiperazines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Benzylamine - Phenylmethylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 292.370 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 292.179 Da
• Monoisotopic Mass: 292.179 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 338.000
• 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