Benzyl 4-{[(3-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate , CAS No.1047655-89-9

CAS: 1047655-89-9 Cat. No.: B1309294 Molecular Weight: 358.42 PubChem CID: 56773836

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(CNC2=CC(=CC=C2)F)O)C(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl 4-[(3-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate
• InChIKey: VLKOZHAKGACLRD-UHFFFAOYSA-N
• INCHI: 1S/C20H23FN2O3/c21-17-7-4-8-18(13-17)22-15-20(25)9-11-23(12-10-20)19(24)26-14-16-5-2-1-3-6-16/h1-8,13,22,25H,9-12,14-15H2
• Isomeric SMILES: C1CN(CCC1(CNC2=CC(=CC=C2)F)O)C(=O)OCC3=CC=CC=C3
• PubChem CID: 56773836
• Molecular Weight: 358.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Piperidinecarboxylic acids Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Aryl fluorides Tertiary alcohols Carbamate esters Tertiary amines 1,2-aminoalcohols Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - Phenylalkylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Piperidine - Carbamic acid ester - Tertiary alcohol - 1,2-aminoalcohol - Tertiary amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organofluoride - Organohalogen compound - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Chemical and Physical Properties

• Molecular Weight: 358.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 358.169 Da
• Monoisotopic Mass: 358.169 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 448.000
• 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