tert-Butyl 1-benzyl-1,9-diazaspiro[5.5]undecane-9-carboxylate - ≥95% , CAS No.1100748-67-1

CAS: 1100748-67-1 Cat. No.: T1005298 Molecular Weight: 344.5 EC Number: 692-785-7 PubChem CID: 25216346

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)N1CCC2(CCCCN2CC3=CC=CC=C3)CC1
• IUPAC Name: tert-butyl 1-benzyl-1,9-diazaspiro[5.5]undecane-9-carboxylate
• InChIKey: JVOCUYAQMDVMEQ-UHFFFAOYSA-N
• INCHI: 1S/C21H32N2O2/c1-20(2,3)25-19(24)22-15-12-21(13-16-22)11-7-8-14-23(21)17-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2(CCCCN2CC3=CC=CC=C3)CC1
• PubChem CID: 25216346
• Molecular Weight: 344.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Azaspirodecane derivatives Piperidinecarboxylic acids Phenylmethylamines Benzylamines Aralkylamines Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Azaspirodecane - Piperidinecarboxylic acid - Benzylamine - Phenylmethylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 344.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 344.246 Da
• Monoisotopic Mass: 344.246 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 443.000
• 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