(3-((4-(Tert-butoxycarbonyl)piperazin-1-yl)methyl)phenyl)boronic acid , CAS No.865314-28-9

CAS: 865314-28-9 Cat. No.: T1342685 Molecular Weight: 320.2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)CN2CCN(CC2)C(=O)OC(C)(C)C)(O)O
• IUPAC Name: [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
• InChIKey: MFEOKQZFYJRCEP-UHFFFAOYSA-N
• INCHI: 1S/C16H25BN2O4/c1-16(2,3)23-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)17(21)22/h4-6,11,21-22H,7-10,12H2,1-3H3
• Molecular Weight: 320.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Phenylmethylamines Benzylamines N-alkylpiperazines Aralkylamines Carbamate esters Trialkylamines Boronic acids Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Boronic acid derivative - Boronic acid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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: 320.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 320.191 Da
• Monoisotopic Mass: 320.191 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 392.000
• 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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