GRADE & PURITY ≥95%

Synonyms

4-oxo-2-phenyl-1-piperidinecarboxylic acid tert-butyl ester | 4-Oxo-2-phenylpiperidine-1-carboxylic acid tert-butyl ester | 1-Boc-2-phenyl-piperidin-4-one | SCHEMBL642698 | EN300-217233 | J-504345 | AM81343 | (+/-)-tert-butyl 4-oxo-2-phenylpiperidine-1-ca

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-oxo-2-phenyl-1-piperidinecarboxylic acid tert-butyl ester | 4-Oxo-2-phenylpiperidine-1-carboxylic acid tert-butyl ester | 1-Boc-2-phenyl-piperidin-4-one | SCHEMBL642698 | EN300-217233 | J-504345 | AM81343 | (+/-)-tert-butyl 4-oxo-2-phenylpiperidine-1-ca

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(=O)CC1C2=CC=CC=C2
• IUPAC Name: tert-butyl 4-oxo-2-phenylpiperidine-1-carboxylate
• InChIKey: UMUHNUZMXNXCMV-UHFFFAOYSA-N
• INCHI: 1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-9-13(18)11-14(17)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1C2=CC=CC=C2
• Molecular Weight: 275.35
• Reaxy-Rn: 15429725
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15429725&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Piperidinones Benzene and substituted derivatives Carbamate esters Tertiary amines Cyclic ketones Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Piperidinone - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Cyclic ketone - Tertiary amine - Ketone - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 275.340 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 275.152 Da
• Monoisotopic Mass: 275.152 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• 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