tert-Butyl 4-(3-bromobenzylamino)piperidine-1-carboxylate - ≥95% , CAS No.359877-98-8

CAS: 359877-98-8 Cat. No.: T1024095 Molecular Weight: 369.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)NCC2=CC(=CC=C2)Br
• IUPAC Name: tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
• InChIKey: VUVQLTINLBNMJM-UHFFFAOYSA-N
• INCHI: 1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-9-7-15(8-10-20)19-12-13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12H2,1-3H3
• Molecular Weight: 369.300

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: Phenylmethylamines Benzylamines Bromobenzenes Aralkylamines Aminopiperidines Aryl bromides Carbamate esters Dialkylamines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Benzylamine - Phenylmethylamine - 4-aminopiperidine - Bromobenzene - Halobenzene - Aralkylamine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - 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 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: 369.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 368.11 Da
• Monoisotopic Mass: 368.11 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 362.000
• 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