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CAS 2224-52-4

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CHEMISTRY

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Also known as: 2224-52-4, (s)-4-methyl-2,5-oxazolidinedione, (4s)-4-methyl-1,3-oxazolidine-2,5-dione, (4s)-4-methyloxazolidine-2,5-dione, N-carboxyalanine anhydride, Mfcd03411276

Molecular Formula

C₄H₅NO₃

Molecular Weight

115.09 g/mol

InChI Key

DTETYCNJKAUROO-REOHCLBHSA-N

CAS 2224-52-4

1 2D Structure

CAS 2224-52-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C4H5NO3/c1-2-3(6)8-4(7)5-2/h2H,1H3,(H,5,7)/t2-/m0/s1

2.1.3 InChI Key

DTETYCNJKAUROO-REOHCLBHSA-N

2.1.4 Canonical SMILES

CC1C(=O)OC(=O)N1

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2224-52-4

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

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

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

5. N-carboxyalanine Anhydride

6. Mfcd03411276

7. 2,5-oxazolidinedione, 4-methyl-, (s)-

8. Einecs 218-750-4

9. Schembl6230697

10. Dtxsid70176781

11. Dtetycnjkauroo-reohclbhsa-n

12. (4s)-4-methyl-2,5-oxazolidinedione

13. (s)-4-methyl-2, 5-oxazolidinedione

14. Akos006276101

15. Am84795

16. Ds-4192

17. Cs-0158166

18. A851146

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₅NO₃
Molecular Weight	115.09 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.4
Heavy Atom Count	8
Formal Charge	0
Complexity	142
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

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