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Also known as: Methyl 3-aminocrotonate, 14205-39-1, 21731-17-9, (z)-methyl 3-aminobut-2-enoate, Methyl (z)-3-aminobut-2-enoate, 3-aminocrotonic acid methyl ester
Molecular Formula
C5H9NO2
Molecular Weight
115.13  g/mol
InChI Key
XKORCTIIRYKLLG-ARJAWSKDSA-N
FDA UNII
R4X25GNG1J

CAS 14205-39-1
1 2D Structure

CAS 14205-39-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (Z)-3-aminobut-2-enoate
2.1.2 InChI
InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-
2.1.3 InChI Key
XKORCTIIRYKLLG-ARJAWSKDSA-N
2.1.4 Canonical SMILES
CC(=CC(=O)OC)N
2.1.5 Isomeric SMILES
C/C(=C/C(=O)OC)/N
2.2 Other Identifiers
2.2.1 UNII
R4X25GNG1J
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Methyl 3-aminocrotonate

2. 14205-39-1

3. 21731-17-9

4. (z)-methyl 3-aminobut-2-enoate

5. Methyl (z)-3-aminobut-2-enoate

6. 3-aminocrotonic Acid Methyl Ester

7. Methyl (2z)-3-aminobut-2-enoate

8. Methyl (2z)-3-amino-2-butenoate

9. Methyl Beta-aminocrotonate

10. R4x25gng1j

11. Methyl 3-amino-2-butenoate, (2z)-

12. 2-butenoic Acid, 3-amino-, Methyl Ester

13. Methyl 3-amino-2-butenoate

14. 2-butenoic Acid, 3-amino-, Methyl Ester, (2z)-

15. Methyl3-aminocrotonate

16. Methyl (z)-3-aminocrotonate

17. Methyl-3-aminocrotonate

18. Nsc-65444

19. Beta-aminocrotonic Acid Methyl Ester

20. Mfcd00008072

21. 3-amino-2-butenoic Acid Methyl Ester

22. Methyl-3-aninocrotonate

23. 3-aminocrotonic Acid Cinnamyl Ester

24. Methyl 3-amino-crotonate

25. Methyl-beta-aminocrotonate

26. Methyl Beta-amino-crotonate

27. Unii-r4x25gng1j

28. 3-aminocrotonic Acid Methyl

29. Schembl62212

30. (z)-methyl3-aminobut-2-enoate

31. 3-amino-2-butenoic Acid Methyl

32. (z)-methyl-3-aminobut-2-enoate

33. Dtxsid701245448

34. 3-amino-crotonic Acid Methyl Ester

35. Str02566

36. Einecs 244-549-6

37. Nsc 65444

38. Zinc84843286

39. Akos015854029

40. Cs-w016602

41. (z)-3-amino-but-2-enoic Acid Methyl Ester

42. Am20080319

43. En300-19128

44. (z)-3-amino-but-2-enoic Acid Methyl Ester; Methyl

45. Q-200361

46. 2-butenoic Acid, 3-amino-, Methyl Ester, (z)-

2.4 Create Date
2005-09-10
3 Chemical and Physical Properties
Molecular Weight 115.13 g/mol
Molecular Formula C5H9NO2
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass115.063328530 g/mol
Monoisotopic Mass115.063328530 g/mol
Topological Polar Surface Area52.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity118
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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