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Also known as: 61312-87-6, 4-isobutyl-2-pyrrolidinone, 4-(2-methylpropyl)pyrrolidin-2-one, 2-pyrrolidinone, 4-(2-methylpropyl)-, Hje0myu5xu, Pregabalin lactam impurity
Molecular Formula
C8H15NO
Molecular Weight
141.21  g/mol
InChI Key
GUGXRXLTTHFKHC-UHFFFAOYSA-N
FDA UNII
HJE0MYU5XU

CAS 61312-87-6
1 2D Structure

CAS 61312-87-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(2-methylpropyl)pyrrolidin-2-one
2.1.2 InChI
InChI=1S/C8H15NO/c1-6(2)3-7-4-8(10)9-5-7/h6-7H,3-5H2,1-2H3,(H,9,10)
2.1.3 InChI Key
GUGXRXLTTHFKHC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)CC1CC(=O)NC1
2.2 Other Identifiers
2.2.1 UNII
HJE0MYU5XU
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 61312-87-6

2. 4-isobutyl-2-pyrrolidinone

3. 4-(2-methylpropyl)pyrrolidin-2-one

4. 2-pyrrolidinone, 4-(2-methylpropyl)-

5. Hje0myu5xu

6. Pregabalin Lactam Impurity

7. Pregabalin Related Compound C

8. 4-isobutyl-2-pyrrolidinone (pregabalin Lactam Impurity)

9. Pregabalin Impurity A

10. Unii-hje0myu5xu

11. Pregabalin Lactam [usp]

12. Schembl522950

13. Dtxsid40582855

14. Pregabalin Usp Related Compound C

15. Amy38373

16. Bcp33992

17. Mfcd09864501

18. Pregabalin Lactam, (+/-)-

19. 2-pyrrolidinone, 4-(2-methylpropyl)

20. Akos005174112

21. Sb47275

22. Pregabalin Lactam [usp Impurity]

23. As-55168

24. Bb 0262238

25. Cs-0154054

26. Ft-0670434

27. Pregabalin Related Compound C [usp-rs]

28. Y10581

29. 4-isobutylpyrrolidin-2-one ((rs)-pregabalin Lactam)

30. Z1295543888

31. (4rs)-4-(2-methylpropyl)pyrrolidin-2-one (4-isobutylpyrrolidin-2-one; (rs)-pregabalin Lactam)

32. (s)-pregabalin Lactam; (s)-4-(2-methylpropyl)-2-pyrrolidinone; (s)-4-(isobutyl)pyrrolidin-2-one

33. Pregabalin Usp Related Compound C; 4-(2-methylpropyl)-2-pyrrolidinone; 4-isobutyl-2-pyrrolidinone

2.4 Create Date
2007-06-18
3 Chemical and Physical Properties
Molecular Weight 141.21 g/mol
Molecular Formula C8H15NO
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass141.115364102 g/mol
Monoisotopic Mass141.115364102 g/mol
Topological Polar Surface Area29.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity131
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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