4-(tert-butyl) 6-methyl 2,3-dihydro-4H-1,4-benzoxazine-4,6-dicarboxylate , CAS No.648449-53-0

CAS: 648449-53-0 Cat. No.: T1024927 Molecular Weight: 293.32 PubChem CID: 45588251

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCOC2=C1C=C(C=C2)C(=O)OC
• IUPAC Name: 4-O-tert-butyl 6-O-methyl 2,3-dihydro-1,4-benzoxazine-4,6-dicarboxylate
• InChIKey: HQKCVTJZDCCIIF-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO5/c1-15(2,3)21-14(18)16-7-8-20-12-6-5-10(9-11(12)16)13(17)19-4/h5-6,9H,7-8H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCOC2=C1C=C(C=C2)C(=O)OC
• PubChem CID: 45588251
• Molecular Weight: 293.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Alkyl aryl ethers Benzenoids Methyl esters Carbamate esters Tertiary amines Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Oxazinane - Benzenoid - Methyl ester - Carbamic acid ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen 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: 293.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 293.126 Da
• Monoisotopic Mass: 293.126 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 403.000
• 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