Benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate - ≥95% , CAS No.883984-95-0

CAS: 883984-95-0 Cat. No.: B195525 Molecular Weight: 387.82

GRADE & PURITY ≥95%

Synonyms

DTXSID50731170 | AKOS016845947 | C19H18ClN3O4 | SCHEMBL1813226 | AMY14006 | SCHEMBL1813228 | DS-2953 | Spiro[piperidine-4,4'-[4H]pyrido[2,3-d][1,3]oxazine]-1-carboxylic acid,7'-chloro-1',2'-dihydro-2'-oxo-, phenylmethyl ester | benzyl 7-chloro-2-oxospiro[

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID50731170 | AKOS016845947 | C19H18ClN3O4 | SCHEMBL1813226 | AMY14006 | SCHEMBL1813228 | DS-2953 | Spiro[piperidine-4, 4'-[4H]pyrido[2, 3-d][1, 3]oxazine]-1-carboxylic acid, 7'-chloro-1', 2'-dihydro-2'-oxo-, phenylmethyl ester | benzyl 7-chloro-2-oxospiro[

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC12C3=C(NC(=O)O2)N=C(C=C3)Cl)C(=O)OCC4=CC=CC=C4
• IUPAC Name: benzyl 7-chloro-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxylate
• InChIKey: BTFWVGMXDFRSMY-UHFFFAOYSA-N
• INCHI: 1S/C19H18ClN3O4/c20-15-7-6-14-16(21-15)22-17(24)27-19(14)8-10-23(11-9-19)18(25)26-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,21,22,24)
• Isomeric SMILES: C1CN(CCC12C3=C(NC(=O)O2)N=C(C=C3)Cl)C(=O)OCC4=CC=CC=C4
• Molecular Weight: 387.82
• Reaxy-Rn: 14545674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14545674&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Piperidinecarboxylic acids 2-halopyridines Imidolactams Aryl chlorides Heteroaromatic compounds Carbamate esters Tertiary amines Oxacyclic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - 2-halopyridine - Aryl chloride - Aryl halide - Piperidine - Pyridine - Imidolactam - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 387.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 387.099 Da
• Monoisotopic Mass: 387.099 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 561.000
• 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