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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 3190-70-3, (s)-(-)-4-isobutyloxazolidine-2,5-dione, (4s)-4-isobutyloxazolidine-2,5-dione, (4s)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione, (s)-4-(2-methylpropyl)-2,5-oxazolidinedione, (s]-4-(2-methylpropyl)-2,5-oxazolidinedione

Molecular Formula

C₇H₁₁NO₃

Molecular Weight

157.17 g/mol

InChI Key

JHWZWIVZROVFEM-YFKPBYRVSA-N

1 2D Structure

(S)-4-Isobutyloxazolidine-2,5-dione

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione

2.1.2 InChI

InChI=1S/C7H11NO3/c1-4(2)3-5-6(9)11-7(10)8-5/h4-5H,3H2,1-2H3,(H,8,10)/t5-/m0/s1

2.1.3 InChI Key

JHWZWIVZROVFEM-YFKPBYRVSA-N

2.1.4 Canonical SMILES

CC(C)CC1C(=O)OC(=O)N1

2.1.5 Isomeric SMILES

CC(C)C[C@H]1C(=O)OC(=O)N1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3190-70-3

2. (s)-(-)-4-isobutyloxazolidine-2,5-dione

3. (4s)-4-isobutyloxazolidine-2,5-dione

4. (4s)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione

5. (s)-4-(2-methylpropyl)-2,5-oxazolidinedione

6. (s]-4-(2-methylpropyl)-2,5-oxazolidinedione

7. Mfcd03411292

8. Leu-nca

9. 2,5-oxazolidinedione, 4-(2-methylpropyl)-, (s)-

10. L-leu-nca

11. L-leucin- N-carboxyanhydrid

12. Schembl265958

13. Akos016843645

14. Zinc100025780

15. Ds-5119

16. Fd21855

17. Cs-0031376

18. (4s)-4-isobutyl-1,3-oxazolidine-2,5-dione

19. J-650066

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₁NO₃
Molecular Weight	157.17 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	157.07389321 g/mol
Monoisotopic Mass	157.07389321 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	188
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1