1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (Z)-3-aminobut-2-enoate

2.1.2 InChI

InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3/b6-4-

2.1.3 InChI Key

YCKAGGHNUHZKCL-XQRVVYSFSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C=C(C)N

2.1.5 Isomeric SMILES

CC(C)OC(=O)/C=C(/C)\N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 14205-46-0

2. Isopropyl 3-aminobut-2-enoate

3. 2-butenoic Acid, 3-amino-, 1-methylethyl Ester

4. 3-aminocrotonic Acid Isopropyl Ester

5. 3-amino-but-2-enoic Acid Isopropyl Ester

6. Propan-2-yl (z)-3-aminobut-2-enoate

7. (z)-isopropyl 3-aminobut-2-enoate

8. 40100-28-5

9. Propan-2-yl 3-aminobut-2-enoate

10. 3-amino-2-butenoic Acid Isopropyl Ester

11. Isopropyl (2z)-3-aminobut-2-enoate

12. Propan-2-yl (2z)-3-aminobut-2-enoate

13. Ec 604-269-0

14. Isopropyl Beta-aminocrotonate

15. Isopropyl-beta-aminocrotonate

16. Schembl489372

17. 1-methylethyl 3-aminocrotonate

18. 1-methylethyl-3-aminocrotonate

19. (z)-isopropyl3-aminobut-2-enoate

20. Dtxsid301032279

21. Act02991

22. Albb-015315

23. Mfcd00134272

24. Zinc18324117

25. Akos005174926

26. Gs-3348

27. Cs-0130491

28. 205i460

29. J-521564

30. 2-butenoic Acid, 3-amino-, 1-methylethyl Ester, (2z)-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃NO₂
Molecular Weight	143.18 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.3
Heavy Atom Count	10
Formal Charge	0
Complexity	150
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

CAS 14205-46-0

CAS 14205-46-0

CHEMISTRY

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