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Also known as: 1129634-44-1, (s)-5-boc-5-azaspiro[2.4]heptane-6-carboxylic acid, (6s)-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-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid, (5s)-6-tert-butoxycarbonyl-6-azaspiro[2.4]heptane-5-carboxylic acid
Molecular Formula
C12H19NO4
Molecular Weight
241.28  g/mol
InChI Key
VEIYKHIPSJIVRK-QMMMGPOBSA-N

CAS 1129634-44-1
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-boc-5-azaspiro[2.4]heptane-6-carboxylic Acid

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

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

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

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

7. Mfcd11099673

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

9. (6r)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

10. Schembl193274

11. 5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

12. Amy4209

13. Dtxsid40653857

14. Cs-m2570

15. Zinc32628536

16. Akos010366500

17. 5-azaspiro[2.4]heptane-5,6-dicarboxylic Acid, 5-(1,1-dimethylethyl) Ester, (6s)-

18. Ac-28381

19. Ds-16827

20. En300-39139

21. (6s)-5-boc-5-azaspiro[2.4]heptane-6-carboxylic Acid

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

23. (s)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylicacid

24. 6-azaspiro[2.4]heptane-5beta,6-dicarboxylic Acid 6-tert-butyl Ester

2.3 Create Date
2009-05-29
3 Chemical and Physical Properties
Molecular Weight 241.28 g/mol
Molecular Formula C12H19NO4
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass241.13140809 g/mol
Monoisotopic Mass241.13140809 g/mol
Topological Polar Surface Area66.8 Ų
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

BUILDING BLOCK

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