Tert-butyl 3-(2-hydroxyethoxy)piperidine-1-carboxylate - ≥97% , CAS No.1353980-11-6

CAS: 1353980-11-6 Cat. No.: T1013743 Molecular Weight: 245.319 PubChem CID: 66563816

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC(C1)OCCO
• IUPAC Name: tert-butyl 3-(2-hydroxyethoxy)piperidine-1-carboxylate
• InChIKey: AXLUYCAMBZUYNI-UHFFFAOYSA-N
• INCHI: 1S/C12H23NO4/c1-12(2,3)17-11(15)13-6-4-5-10(9-13)16-8-7-14/h10,14H,4-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCC(C1)OCCO
• PubChem CID: 66563816
• Molecular Weight: 245.319

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Carbamate esters Tertiary amines Dialkyl ethers Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Carbamic acid ester - Tertiary amine - Dialkyl ether - Ether - Azacycle - Organic oxygen compound - Primary alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Organic oxide - Amine - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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: 245.320 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 245.163 Da
• Monoisotopic Mass: 245.163 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 249.000
• 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