Decyl 2-(3-oxo-2-piperazinyl)acetate , CAS No.1025736-41-7

CAS: 1025736-41-7 Cat. No.: D1301426 Molecular Weight: 298.42 PubChem CID: 16641256

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCOC(=O)CC1C(=O)NCCN1
• IUPAC Name: decyl 2-(3-oxopiperazin-2-yl)acetate
• InChIKey: BWTLUCLWSUFUIC-UHFFFAOYSA-N
• INCHI: 1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-21-15(19)13-14-16(20)18-11-10-17-14/h14,17H,2-13H2,1H3,(H,18,20)
• Isomeric SMILES: CCCCCCCCCCOC(=O)CC1C(=O)NCCN1
• PubChem CID: 16641256
• Molecular Weight: 298.42

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 Aspartic acid and derivatives

• 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: Aspartic acid and derivatives
• Alternative Parents: Alpha amino acid amides Fatty acid esters Piperazines N-acyl amines Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid amide - Fatty acid ester - Fatty acyl - Piperazine - N-acyl-amine - Fatty amide - 1,4-diazinane - Lactam - Carboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 298.420 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 298.226 Da
• Monoisotopic Mass: 298.226 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 308.000
• 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