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Also known as: Spiro[azetidine-3,1'(3'h)-isobenzofuran]-1-carboxylic acid, 5'-acetyl-, 1,1-dimethylethyl ester, 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, Refchem:894129, 848-453-0, 1398609-81-8
Molecular Formula
C17H21NO4
Molecular Weight
303.35  g/mol
InChI Key
GQZFZXWGEAPBCX-UHFFFAOYSA-N

CAS 1398609-81-8
1 2D Structure

CAS 1398609-81-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
2.1.2 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
2.1.3 InChI Key
GQZFZXWGEAPBCX-UHFFFAOYSA-N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Spiro[azetidine-3,1'(3'h)-isobenzofuran]-1-carboxylic Acid, 5'-acetyl-, 1,1-dimethylethyl Ester

2. Tert-butyl 5'-acetyl-3'h-spiro(azetidine-3,1'-isobenzofuran)-1-carboxylate

3. Spiro(azetidine-3,1'(3'h)-isobenzofuran)-1-carboxylic Acid, 5'-acetyl-, 1,1-dimethylethyl Ester

4. Refchem:894129

5. 848-453-0

6. 1398609-81-8

7. Mfcd27986916

8. Tert-butyl 5'-acetyl-3'h-spiro[azetidine-3,1'-[2]benzofuran]-1-carboxylate

9. 5'-acetylspiro[azetidine-3,1'(3'h)-isobenzofuran]-1-carboxylic Acid, 1,1-dimethylethyl Ester

10. Tert-butyl 6-acetylspiro[1h-2-benzofuran-3,3'-azetidine]-1'-carboxylate

11. Tert-butyl 6-acetylspiro[1h-isobenzofuran-3,3'-azetidine]-1'-carboxylate

12. Schembl12097185

13. Gqzfzxwgeapbcx-uhfffaoysa-n

14. Dtxsid901117398

15. Akos025290937

16. Sb11356

17. As-33953

18. Sy098293

19. Cs-0048192

20. 1-(1-boc-3'h-spiro[azetidine-3,1'-isobenzofuran]-5'-yl)ethanone

21. Tert-butyl5'-acetyl-3'h-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylate

22. 1-(1-boc-3 Inverted Exclamation Mark H-spiro[azetidine-3,1 Inverted Exclamation Mark -isobenzofuran]-5 Inverted Exclamation Mark -yl)ethanone

23. Spiro[azetidine-3,1a(2)(3a(2)h)-isobenzofuran]-1-carboxylic Acid, 5a(2)-acetyl-, 1,1-dimethylethyl Ester

2.3 Create Date
2012-12-01
3 Chemical and Physical Properties
Molecular Weight 303.35 g/mol
Molecular Formula C17H21NO4
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area55.8
Heavy Atom Count22
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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