CAS 7318-00-5

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Also known as: 626-34-6, (z)-ethyl 3-aminobut-2-enoate, 7318-00-5, Ethyl (z)-3-aminobut-2-enoate, Ethyl 3-aminobut-2-enoate, 3-amino-2-butenoic acid ethyl ester

Molecular Formula

C₆H₁₁NO₂

Molecular Weight

129.16 g/mol

InChI Key

YPMPTULBFPFSEQ-PLNGDYQASA-N

1 2D Structure

CAS 7318-00-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (Z)-3-aminobut-2-enoate

2.1.2 InChI

InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3/b5-4-

2.1.3 InChI Key

YPMPTULBFPFSEQ-PLNGDYQASA-N

2.1.4 Canonical SMILES

CCOC(=O)C=C(C)N

2.1.5 Isomeric SMILES

CCOC(=O)/C=C(/C)\N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 626-34-6

2. (z)-ethyl 3-aminobut-2-enoate

3. 7318-00-5

4. Ethyl (z)-3-aminobut-2-enoate

5. Ethyl 3-aminobut-2-enoate

6. 3-amino-2-butenoic Acid Ethyl Ester

7. 2-butenoic Acid, 3-amino-, Ethyl Ester, (2z)-

8. 3-aminocrotonic Acid Ethyl Ester

9. Ethyl (2z)-3-aminobut-2-enoate

10. Ethyl 3-amino-2-butenoate

11. Mfcd02730138

12. Ethyl3-aminocrotonate

13. .beta.-aminocrotonic Acid Ethyl Ester

14. 2-butenoic Acid, 3-amino-, Ethyl Ester

15. Ethyl .beta.-aminocrotonate

16. 3-amino-2-butenoic Acid Ethyl

17. Mfcd00008073

18. Ethyl-3-amino Crotonate

19. Ethyl Beta-aminocrotonate

20. Schembl124630

21. Ethyl 3-aminocrotonate, 98%

22. Ethyl(z)-3-aminobut-2-enoate

23. Nsc1086

24. Beta-aminocrotonic Acid Ethyl Ester

25. Ethyl (2z)-3-amino-2-butenoate

26. Bcp12251

27. Nsc-1086

28. Ab1419

29. Stk397892

30. Akos005068265

31. Zinc100014595

32. (z)-3-amino-but-2-enoic Acid Ethyl Ester

33. Db-029744

34. Cs-0031464

35. A833899

36. J-511532

37. 2-butenoic Acid,3-amino,ethyl Ester,(trans)

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁NO₂
Molecular Weight	129.16 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	129.078978594 g/mol
Monoisotopic Mass	129.078978594 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	129
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