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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 54323-50-1, 4-thiazolidinecarboxylic acid, 3-acetyl-, (4r)-, (4r)-3-acetyl-1,3-thiazolidine-4-carboxylic acid, (r)-aminofol, Einecs 259-102-0, N-acetyl-thioproline

Molecular Formula

C₆H₉NO₃S

Molecular Weight

175.21 g/mol

InChI Key

WXTBYSIPOKXCPM-YFKPBYRVSA-N

1 2D Structure

(R)-3-Acetylthiazolidine-4-Carboxylic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-3-acetyl-1,3-thiazolidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1

2.1.3 InChI Key

WXTBYSIPOKXCPM-YFKPBYRVSA-N

2.1.4 Canonical SMILES

CC(=O)N1CSCC1C(=O)O

2.1.5 Isomeric SMILES

CC(=O)N1CSC[C@H]1C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54323-50-1

2. 4-thiazolidinecarboxylic Acid, 3-acetyl-, (4r)-

3. (4r)-3-acetyl-1,3-thiazolidine-4-carboxylic Acid

4. (r)-aminofol

5. Einecs 259-102-0

6. N-acetyl-thioproline

7. (r)-3-acetylthiazolidine-4-carboxylicacid

8. Schembl6482583

9. Dtxsid10202694

10. Zinc196207

11. Mfcd00038440

12. Akos010396843

13. Acetyl-l-thiazolidine-4-carboxylic Acid

14. Ds-16112

15. (r)-3-acetylthiazolidin-4-carboxylic Acid

16. Cs-0155033

17. D82512

18. (4r)-3-acetyl-4alpha-thiazolidinecarboxylic Acid

19. 323a501

20. J-502203

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₉NO₃S
Molecular Weight	175.21 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	175.03031432 g/mol
Monoisotopic Mass	175.03031432 g/mol
Topological Polar Surface Area	82.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	194
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