1-(9H-Fluoren-9-ylmethyl) 4-(4-bromophenyl)-1,4-piperidinedicarboxylate , CAS No.913542-81-1

CAS: 913542-81-1 Cat. No.: H1013391 Molecular Weight: 506.400 EC Number: 857-461-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(C2=CC=C(C=C2)Br)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
• IUPAC Name: 4-(4-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
• InChIKey: LXVOLEMRWXWNPG-UHFFFAOYSA-N
• INCHI: 1S/C27H24BrNO4/c28-19-11-9-18(10-12-19)27(25(30)31)13-15-29(16-14-27)26(32)33-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24H,13-17H2,(H,30,31)
• Molecular Weight: 506.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Phenylpiperidines Piperidinecarboxylic acids Bromobenzenes Aryl bromides Carbamate esters Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Phenylpiperidine - Piperidinecarboxylic acid - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Piperidine - Carbamic acid ester - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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: 506.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 505.089 Da
• Monoisotopic Mass: 505.089 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 691.000
• 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