(1-Isobutyryl-piperidin-4-YL)-acetic acid - ≥95% , CAS No.1171916-91-8

CAS: 1171916-91-8 Cat. No.: I1299810 Molecular Weight: 213.27 PubChem CID: 46737097

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(=O)N1CCC(CC1)CC(=O)O
• IUPAC Name: 2-[1-(2-methylpropanoyl)piperidin-4-yl]acetic acid
• InChIKey: YYUURAINPBATFU-UHFFFAOYSA-N
• INCHI: 1S/C11H19NO3/c1-8(2)11(15)12-5-3-9(4-6-12)7-10(13)14/h8-9H,3-7H2,1-2H3,(H,13,14)
• Isomeric SMILES: CC(C)C(=O)N1CCC(CC1)CC(=O)O
• PubChem CID: 46737097
• Molecular Weight: 213.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Tertiary carboxylic acid amides Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 213.270 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 213.136 Da
• Monoisotopic Mass: 213.136 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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