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CAS 1129634-44-1
PharmaCompass
CAS 1129634-44-1
Also known as: 1129634-44-1, (s)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid, (6s)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid, (6s)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid, Ak-90267, En300-39139
Molecular Formula
C12H19NO4
Molecular Weight
241.287  g/mol
InChI Key
VEIYKHIPSJIVRK-QMMMGPOBSA-N

1 2D Structure

CAS 1129634-44-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
2.1.2 InChI
InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
2.1.3 InChI Key
VEIYKHIPSJIVRK-QMMMGPOBSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC2(CC2)CC1C(=O)O
2.1.5 Isomeric SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1129634-44-1

2. (s)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic Acid

3. (6s)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

4. (6s)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic Acid

5. Ak-90267

6. En300-39139

7. 5-azaspiro[2.4]heptane-5,6-dicarboxylic Acid, 5-(1,1-dimethylethyl) Ester, (6s)-

8. (s)-5-(tert-butoxycarbonyl)-5-azaspiro(2.4)heptane-6-carboxylic Acid

9. Schembl193274

10. (6r)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

11. Ctk7g2645

12. Dtxsid40653857

13. Molport-005-313-767

14. Molport-044-812-989

15. Veiykhipsjivrk-qmmmgpobsa-n

16. Cs-m2570

17. 2887ah

18. Mfcd11099673

19. Mfcd21363350

20. Zinc32628536

21. Akos010366500

22. Acn-043293

23. Cm14171

24. Cm14188

25. Fch3444576

26. Ac-28381

27. Aj-85444

28. Ds-16827

29. Ax8222109

30. Ks-00000608

31. (5s)-6-tert-butoxycarbonyl-6-azaspiro[2.4]heptane-5-carboxylic Acid

32. (s)-5 -(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic Acid

33. 6-azaspiro[2.4]heptane-5beta,6-dicarboxylic Acid 6-tert-butyl Ester

34. (6s)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

35. Potassium (6s)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

2.3 Create Date
2009-05-29
3 Chemical and Physical Properties
Molecular Weight 241.287 g/mol
Molecular Formula C12H19NO4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass241.131 g/mol
Monoisotopic Mass241.131 g/mol
Topological Polar Surface Area66.8 A^2
Heavy Atom Count17
Formal Charge0
Complexity354
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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