CAS 14205-39-1

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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

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 Formula	C₅H₉NO₂
Molecular Weight	115.13 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	115.063328530 g/mol
Monoisotopic Mass	115.063328530 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	118
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1