1-tert-Butyl 4-ethyl 4-(pyridin-4-yl)piperidine-1,4-dicarboxylate - ≥97% , CAS No.954125-18-9

CAS: 954125-18-9 Cat. No.: T196052 Molecular Weight: 334.41 PubChem CID: 58993693

GRADE & PURITY ≥97%

Synonyms

954125-18-9|1-tert-Butyl 4-ethyl 4-(pyridin-4-yl)piperidine-1,4-dicarboxylate|1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate|1,4-Piperidinedicarboxylic acid, 4-(4-pyridinyl)-, 1-(1,1-dimethylethyl) 4-ethyl ester|SCHEMBL3591264|DTXSID2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

954125-18-9 | 1-tert-Butyl 4-ethyl 4-(pyridin-4-yl)piperidine-1, 4-dicarboxylate | 1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1, 4-dicarboxylate | 1, 4-Piperidinedicarboxylic acid, 4-(4-pyridinyl)-, 1-(1, 1-dimethylethyl) 4-ethyl ester | SCHEMBL3591264 | DTXSID2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C2=CC=NC=C2
• IUPAC Name: 1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
• InChIKey: SWCFLUIFMCJXPG-UHFFFAOYSA-N
• INCHI: 1S/C18H26N2O4/c1-5-23-15(21)18(14-6-10-19-11-7-14)8-12-20(13-9-18)16(22)24-17(2,3)4/h6-7,10-11H,5,8-9,12-13H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C2=CC=NC=C2
• PubChem CID: 58993693
• Molecular Weight: 334.41

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: Pyridines and derivatives Heteroaromatic compounds Carbamate esters Tertiary amines Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Pyridine - Heteroaromatic compound - Carbamic acid ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic 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: 334.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 334.189 Da
• Monoisotopic Mass: 334.189 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 444.000
• 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