[1-(4-Fluorobenzyl)-3-oxo-2-piperazinyl]acetic acid , CAS No.1033600-10-0

CAS: 1033600-10-0 Cat. No.: F1014898 Molecular Weight: 266.26 PubChem CID: 2997060

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(C(C(=O)N1)CC(=O)O)CC2=CC=C(C=C2)F
• IUPAC Name: 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
• InChIKey: SCEUAHLNMWSZJE-UHFFFAOYSA-N
• INCHI: 1S/C13H15FN2O3/c14-10-3-1-9(2-4-10)8-16-6-5-15-13(19)11(16)7-12(17)18/h1-4,11H,5-8H2,(H,15,19)(H,17,18)
• Isomeric SMILES: C1CN(C(C(=O)N1)CC(=O)O)CC2=CC=C(C=C2)F
• PubChem CID: 2997060
• Molecular Weight: 266.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Fluorobenzenes N-alkylpiperazines Aryl fluorides Amino acids Trialkylamines Secondary carboxylic acid amides Lactams Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Benzylamine - Phenylmethylamine - Fluorobenzene - Aralkylamine - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Amino acid - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid - Organohalogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 266.270 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 266.107 Da
• Monoisotopic Mass: 266.107 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 343.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1