4-(1-(Tert-butoxycarbonyl)piperidin-4-YL)phenylboronic acid - ≥98% , CAS No.1191062-02-8

CAS: 1191062-02-8 Cat. No.: T998721 PubChem CID: 44518341

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C2CCN(CC2)C(=O)OC(C)(C)C)(O)O
• IUPAC Name: [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
• InChIKey: IOHUFFGMPLAKRT-UHFFFAOYSA-N
• INCHI: 1S/C16H24BNO4/c1-16(2,3)22-15(19)18-10-8-13(9-11-18)12-4-6-14(7-5-12)17(20)21/h4-7,13,20-21H,8-11H2,1-3H3
• Isomeric SMILES: B(C1=CC=C(C=C1)C2CCN(CC2)C(=O)OC(C)(C)C)(O)O
• PubChem CID: 44518341

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 Tertiary amines Boronic acids Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Boronic acid derivative - Boronic acid - Tertiary amine - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - 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: 305.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 305.18 Da
• Monoisotopic Mass: 305.18 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 367.000
• 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

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