(3-((1-(Tert-butoxycarbonyl)piperidin-4-yl)carbamoyl)phenyl)boronic acid , CAS No.1704074-10-1

CAS: 1704074-10-1 Cat. No.: T1296656 Molecular Weight: 348.2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)NC2CCN(CC2)C(=O)OC(C)(C)C)(O)O
• IUPAC Name: [3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]boronic acid
• InChIKey: TZFYLPVMLOKGKX-UHFFFAOYSA-N
• INCHI: 1S/C17H25BN2O5/c1-17(2,3)25-16(22)20-9-7-14(8-10-20)19-15(21)12-5-4-6-13(11-12)18(23)24/h4-6,11,14,23-24H,7-10H2,1-3H3,(H,19,21)
• Molecular Weight: 348.2

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: Benzamides Benzoyl derivatives Carbamate esters Secondary carboxylic acid amides Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Piperidinecarboxylic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - 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: 348.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 348.186 Da
• Monoisotopic Mass: 348.186 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 472.000
• 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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