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tert-butyl 5'-acetyl-3'H-spiro[azetidine-3,1'-[2]benzofuran]-1-carboxylate - 97%, high purity
Basic Description
Synonyms
1398609-81-8 | tert-Butyl 5'-acetyl-3'H-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylate | Spiro[azetidine-3,1'(3'H)-isobenzofuran]-1-carboxylic acid, 5'-acetyl-, 1,1-dimethylethyl ester | tert-butyl 6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Acetophenones
Intermediate Tree Nodes
Not available
Direct Parent
Acetophenones
Alternative Parents
Isocoumarans Aryl alkyl ketones Azetidinecarboxylic acids Carbamate esters Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Acetophenone - Isocoumaran - Aryl ketone - Aryl alkyl ketone - Azetidinecarboxylic acid - Carbamic acid ester - Azetidine - Ketone - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
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.
Names and Identifiers
IUPAC Name
tert-butyl 6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
INCHI
InChI=1S/C17H21NO4/c1-11(19)12-5-6-14-13(7-12)8-21-17(14)9-18(10-17)15(20)22-16(2,3)4/h5-7H,8-10H2,1-4H3
InChIKey
GQZFZXWGEAPBCX-UHFFFAOYSA-N
Smiles
CC(=O)C1=CC2=C(C=C1)C3(CN(C3)C(=O)OC(C)(C)C)OC2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
303.350 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
303.147 Da
Monoisotopic Mass
303.147 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
476.000
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
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