4-(2-Ethoxycarbonyl-acetyl)-piperidine-1-carboxylic acid benzyl ester - ≥96% , CAS No.167414-75-7

CAS: 167414-75-7 Cat. No.: E181966 Molecular Weight: 333.4 EC Number: 675-814-8

GRADE & PURITY ≥96%

Synonyms

4-(2-ethoxycarbonyl-acetyl)-piperidine-1-carboxylic acid benzyl ester | 4-(2-ethoxycarbonylacetyl)piperidine-1-carboxylic acid benzyl ester | FT-0769978 | benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate | benzyl4-(3-ethoxy-3-oxopropanoyl)piperi

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-(2-ethoxycarbonyl-acetyl)-piperidine-1-carboxylic acid benzyl ester | 4-(2-ethoxycarbonylacetyl)piperidine-1-carboxylic acid benzyl ester | FT-0769978 | benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate | benzyl4-(3-ethoxy-3-oxopropanoyl)piperi

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(=O)C1CCN(CC1)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• InChIKey: HSYRPXCJJXOCKE-UHFFFAOYSA-N
• INCHI: 1S/C18H23NO5/c1-2-23-17(21)12-16(20)15-8-10-19(11-9-15)18(22)24-13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• Isomeric SMILES: CCOC(=O)CC(=O)C1CCN(CC1)C(=O)OCC2=CC=CC=C2
• Molecular Weight: 333.4
• Reaxy-Rn: 7387350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7387350&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Piperidinecarboxylic acids Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Carbamate esters Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - Beta-keto acid - Fatty acid ester - Keto acid - Fatty acyl - 1,3-dicarbonyl compound - Piperidine - Carbamic acid ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 333.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 333.158 Da
• Monoisotopic Mass: 333.158 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 437.000
• 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