(9H-Fluoren-9-yl)methyl 4-(but-3-enoyl)piperazine-1-carboxylate - ≥98% , CAS No.876728-43-7

CAS: 876728-43-7 Cat. No.: H1347191 Molecular Weight: 376.46 PubChem CID: 18525938

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C=CCC(=O)N1CCN(CC1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-but-3-enoylpiperazine-1-carboxylate
• InChIKey: WRSRYPVHNSMIQR-UHFFFAOYSA-N
• INCHI: 1S/C23H24N2O3/c1-2-7-22(26)24-12-14-25(15-13-24)23(27)28-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,21H,1,7,12-16H2
• Isomeric SMILES: C=CCC(=O)N1CCN(CC1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• PubChem CID: 18525938
• Molecular Weight: 376.46

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: Piperazine carboxylic acids Tertiary carboxylic acid amides Carbamate esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Piperazine-1-carboxylic acid - 1,4-diazinane - Piperazine - Carbamic acid ester - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen 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: 376.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 376.179 Da
• Monoisotopic Mass: 376.179 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 562.000
• 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