1-Boc-pyrrolidine-3-boronic acid pinacol ester - ≥97% , CAS No.1312712-22-3

CAS: 1312712-22-3 Cat. No.: T682393 Molecular Weight: 297.21 EC Number: 820-635-4 PubChem CID: 45787288

GRADE & PURITY ≥97%

Synonyms

1-Pyrrolidinecarboxylic acid, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-Pyrrolidinecarboxylic acid, 3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-, 1, 1-dimethylethyl ester

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2CCN(C2)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
• InChIKey: YADHEMOTVPFRIU-UHFFFAOYSA-N
• INCHI: 1S/C15H28BNO4/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16/h11H,8-10H2,1-7H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2CCN(C2)C(=O)OC(C)(C)C
• PubChem CID: 45787288
• Molecular Weight: 297.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Dioxaborolanes Carbamate esters Boronic acid esters Tertiary amines Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organic oxides Monoalkylboranes Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Boronic acid ester - 1,3,2-dioxaborolane - Carbamic acid ester - Boronic acid derivative - Tertiary amine - Oxacycle - Azacycle - Organic metalloid salt - Alkylborane - Amine - Monoalkylborane - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 297.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 297.211 Da
• Monoisotopic Mass: 297.211 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 400.000
• 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

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