CAS 259217-95-3

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Also known as: 259217-95-3, 213316-49-5, Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, ethyl ester, (1r,2s)-, (1r,2s)-rel-ethyl 1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate, (1r,2s)-1-boc-amino-2-vinylcyclopropanecarboxylic acid ethyl ester, Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, ethyl ester, (1r,2s)-rel-

Molecular Formula

C₁₃H₂₁NO₄

Molecular Weight

255.31 g/mol

InChI Key

MUWAMLYKLZSGPE-NOZJJQNGSA-N

1 2D Structure

CAS 259217-95-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

2.1.2 InChI

InChI=1S/C13H21NO4/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,16)/t9-,13-/m1/s1

2.1.3 InChI Key

MUWAMLYKLZSGPE-NOZJJQNGSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1(CC1C=C)NC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CCOC(=O)[C@]1(C[C@H]1C=C)NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 259217-95-3

2. 213316-49-5

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

4. (1r,2s)-rel-ethyl 1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate

5. (1r,2s)-1-boc-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

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

7. (1r,2s)-ethyl 1-(boc-amino)-2-vinylcyclopropanecarboxylate

8. (1r,2s)-ethyl 1-(tert-butoxycarbonylamino)-2-vinylcyclopropanecarboxylate

9. Ethyl (1r,2s)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

10. (1r,2s)-ethyl1-(tert-butoxycarbonylamino)-2-vinylcyclopropanecarboxylate

11. (1r,2s) Boc-amino-2-vinylcyclopropane-oet

12. Schembl329900

13. Dtxsid90943891

14. Cs-b0183

15. Cs-d0619

16. Mfcd06795881

17. Zinc38339232

18. Akos015843308

19. Akos015900767

20. Ac-5306

21. Ds-3850

22. (1r,2s)-1-[[(tert-butoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic Acid Ethyl Ester

23. Ethyl (1r,2s)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropane-1-carboxylate

24. Ac-22420

25. Am807713

26. E80386

27. 217b953

28. A847968

29. A911544

30. J-500323

31. (1r,2s)n-boc-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

32. (1r,2 S) N-boc-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

33. (1r,2s) N-boc-1 -amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

34. (1r,2s) N-boc-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

35. (1r,2s)n-boc-1-amino-2-vinylcyclopropane Carboxylic Acid Ethyl Ester

36. Ethyl 1(r)-tert-butoxycarbonylamino-2(s)-vinylcyclopropanecarboxylate

37. N-boc (1r,2s)-1-amino-2-vinylcyclopropanecarbox-ylic Acid Ethyl Ester

38. N-boc-(1r,2 S)-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

39. N-boc-(1r,2s)-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester

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

41. (1r,2s)-rel-ethyl1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate

42. 1(r)-tert-butoxycarbonylamino-2(s)-vinyl-cyclopropanecarboxylic Acid Ethyl Ester

43. Ethyl (1r,2s)-1-(tert-butoxycarbonylamino)-2-vinyl-cyclopropane-1-carboxylate

44. Ethyl 1-{[tert-butoxy(hydroxy)methylidene]amino}-2-ethenylcyclopropane-1-carboxylate

45. Ethyl=(1r,2s)-1-[(tert-butoxycarbonyl)amino]-2-vinylcyclopropane-1-carboxylate

46. Cyclopropanecarboxylic Acid,1-((1,1-dimethylethoxy)carbonylamino)-2-ethenyl-,ethyl Ester,(1r,2s)-

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

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

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₁NO₄
Molecular Weight	255.31 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	255.14705815 g/mol
Monoisotopic Mass	255.14705815 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	359
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