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2D Structure
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

1 2D Structure

2D Structure

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