(9H-Fluoren-9-yl)methyl 4-((tert-butoxycarbonyl)amino)piperidine-1-carboxylate , CAS No.1935586-88-1

CAS: 1935586-88-1 Cat. No.: H1240518 PubChem CID: 92132793

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
• InChIKey: IWWMERGHDNCVDX-UHFFFAOYSA-N
• INCHI: 1S/C25H30N2O4/c1-25(2,3)31-23(28)26-17-12-14-27(15-13-17)24(29)30-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,26,28)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• PubChem CID: 92132793

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: Piperidinecarboxylic acids Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Piperidinecarboxylic acid - Piperidine - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 422.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 422.221 Da
• Monoisotopic Mass: 422.221 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 616.000
• 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