tert-Butyl 1-oxo-3-phenyl-2，7-diazaspiro[3.5]nonane-7-carboxylate - ≥95% , CAS No.1013033-83-4

CAS: 1013033-83-4 Cat. No.: T692480 Molecular Weight: 316.39 PubChem CID: 57417007

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(CC1)C(NC2=O)C3=CC=CC=C3
• IUPAC Name: tert-butyl 3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
• InChIKey: DQYJJBNLPZSFIG-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2O3/c1-17(2,3)23-16(22)20-11-9-18(10-12-20)14(19-15(18)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)C(NC2=O)C3=CC=CC=C3
• PubChem CID: 57417007
• Molecular Weight: 316.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Phenylazetidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Phenylazetidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazetidines
• Alternative Parents: Piperidinecarboxylic acids Benzene and substituted derivatives Carbamate esters Beta lactams Tertiary amines Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylazetidine - Piperidinecarboxylic acid - Monocyclic benzene moiety - Piperidine - Benzenoid - Beta-lactam - Carbamic acid ester - Tertiary amine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine ring.
• 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: 316.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 316.179 Da
• Monoisotopic Mass: 316.179 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 469.000
• 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