1-((Tert-butoxy)carbonyl)-4-phenylpiperidine-4-carboxylic acid - ≥99% , CAS No.167262-68-2

CAS: 167262-68-2 Cat. No.: T1368980 Molecular Weight: 305.38 EC Number: 818-930-8 PubChem CID: 736917

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)(C2=CC=CC=C2)C(=O)O
• IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
• InChIKey: ZDWOYDIXKYSZPX-UHFFFAOYSA-N
• INCHI: 1S/C17H23NO4/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)(C2=CC=CC=C2)C(=O)O
• PubChem CID: 736917
• Molecular Weight: 305.38

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 Benzene and substituted derivatives Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxide - 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: 305.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 305.163 Da
• Monoisotopic Mass: 305.163 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 413.000
• 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