CAS 159622-10-3

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Also known as: 159622-10-3, 213316-50-8, (1r,2s)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic acid, (1r,2s)-1-{[(tert-butoxy)carbonyl]amino}-2-ethenylcyclopropane-1-carboxylic acid, Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1r,2s)-, (1r,2s)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropanecarboxylic acid

Molecular Formula

C₁₁H₁₇NO₄

Molecular Weight

227.26 g/mol

InChI Key

RFAQWADNTLIWMG-RDDDGLTNSA-N

1 2D Structure

CAS 159622-10-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

2.1.2 InChI

InChI=1S/C11H17NO4/c1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)/t7-,11-/m1/s1

2.1.3 InChI Key

RFAQWADNTLIWMG-RDDDGLTNSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC1(CC1C=C)C(=O)O

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@@]1(C[C@H]1C=C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 159622-10-3

2. 213316-50-8

3. (1r,2s)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic Acid

4. (1r,2s)-1-{[(tert-butoxy)carbonyl]amino}-2-ethenylcyclopropane-1-carboxylic Acid

5. Cyclopropanecarboxylic Acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1r,2s)-

6. (1r,2s)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropanecarboxylic Acid

7. (1r,2s)-1-(tert-butoxycarbonylamino)-2-vinylcyclopropanecarboxylic Acid

8. (1r,2s)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic Acid

9. (1r,2s)-1-(tert-butoxycarbonyl)amino-2-vinylcyclopropanecarboxylic Acid

10. (1r,2s)-1-[(tert-butoxycarbonyl)amino]-2-ethenylcyclopropanecarboxylic Acid

11. Rel-(1r,2s)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic Acid

12. (1r,2s)-rel-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic Acid

13. (1r,2s)-1-(boc-amino)-2-vinylcyclopropanecarboxylic Acid

14. Mfcd11042412

15. Cyclopropanecarboxylic Acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1r,2s)-rel-

16. Lopropanecarboxylic Acid

17. Starbld0009780

18. Schembl312680

19. Dtxsid60438941

20. Amy10154

21. Cs-b0185

22. Zinc38530109

23. Akos015893032

24. Akos015994878

25. Ds-8248

26. Db-009089

27. B5322

28. C3420

29. D77334

30. (1r,2s)-1-tert-butoxycarbonylamino-2-vinylcyc

31. 221b777

32. A846770

33. J-500308

34. N-boc-(1r,2s)-1-amino-2-vinylcyclopropane Carboxylic Acid

35. (r)-tert-butoxycarbonylamino-2(s)-vinyl-cyclopropanecarboxylic Acid

36. 1(r)-tert-butoxycarbonylamino-2(s)-vinyl-cyclopropanecarboxylic Acid

37. 1(r)-tert-butoxycarbonylamino-2(s)-vinylcyclopropanecarboxylic Acid

38. (1r,2s)-1-(tert-butoxycarbonylamino)-2-vinyl-cyclopropanecarboxylic Acid

39. (1r,2s)-1-tert-butoxycarbonylamino-2-vinyl-cyclopropane-carboxylic Acid

40. (1r,2s)-1-tert-butoxycarbonylamino-2-vinyl-cyclopropanecarboxylic Acid

41. (1r,2s)-1-(tert-butoxycarbonylamino)-2-vinyl-cyclopropane-1-carboxylic Acid

42. (1r,2s)-1-[(tert-butoxycarbonyl)amino]-2-ethenylcyclopropane-1-carboxylic Acid

43. Cyclopropanecarboxylic Acid,1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-,(1r,2s)-

44. (1r,2s)-1-boc-2-vinylcyclopropanecarboxylic Acid;vinyl Acca;(1r,2s)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic Acid

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₇NO₄
Molecular Weight	227.26 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	227.11575802 g/mol
Monoisotopic Mass	227.11575802 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	331
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1