3-(2-Ethylpiperidin-1-yl)propanoic acid , CAS No.933719-77-8

CAS: 933719-77-8 Cat. No.: E1039600 PubChem CID: 20984162

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1CCCCN1CCC(=O)O
• IUPAC Name: 3-(2-ethylpiperidin-1-yl)propanoic acid
• InChIKey: OCIPTNURWBXMGQ-UHFFFAOYSA-N
• INCHI: 1S/C10H19NO2/c1-2-9-5-3-4-7-11(9)8-6-10(12)13/h9H,2-8H2,1H3,(H,12,13)
• Isomeric SMILES: CCC1CCCCN1CCC(=O)O
• Alternate CAS: 933719-77-8
• PubChem CID: 20984162

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: 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: Piperidine - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 185.260 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 185.142 Da
• Monoisotopic Mass: 185.142 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 170.000
• 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