3-(4-Carbamoylpiperazin-1-yl)propanoic acid - ≥95% , CAS No.705941-74-8

CAS: 705941-74-8 Cat. No.: C1055576 Molecular Weight: 201.23 PubChem CID: 2757368

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCC(=O)O)C(=O)N
• IUPAC Name: 3-(4-carbamoylpiperazin-1-yl)propanoic acid
• InChIKey: BYRNAKSDEMRQPZ-UHFFFAOYSA-N
• INCHI: 1S/C8H15N3O3/c9-8(14)11-5-3-10(4-6-11)2-1-7(12)13/h1-6H2,(H2,9,14)(H,12,13)
• Isomeric SMILES: C1CN(CCN1CCC(=O)O)C(=O)N
• PubChem CID: 2757368
• Molecular Weight: 201.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxamides
• Alternative Parents: N-alkylpiperazines Ureas Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxamide - N-alkylpiperazine - Amino acid or derivatives - Carbonic acid derivative - Tertiary amine - Amino acid - Tertiary aliphatic amine - Urea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group.
• 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: 201.220 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 201.111 Da
• Monoisotopic Mass: 201.111 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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