CAS 61312-87-6

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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

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 Formula	C₈H₁₅NO
Molecular Weight	141.21 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	141.115364102 g/mol
Monoisotopic Mass	141.115364102 g/mol
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	131
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1