1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate

2.1.2 InChI

InChI=1S/C13H17FN2O3/c1-13(2,12(18)19-4)16-8-5-6-9(10(14)7-8)11(17)15-3/h5-7,16H,1-4H3,(H,15,17)

2.1.3 InChI Key

MLHUTKWFDCMHQO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C(=O)OC)NC1=CC(=C(C=C1)C(=O)NC)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1332524-01-2

2. N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine Methyl Ester

3. Methyl 2-((3-fluoro-4-(methylcarbamoyl)-phenyl)amino)-2-methylpropanoate

4. Methyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate

5. N-(3-fluoro-4-((methylamino)carbonyl)phenyl)-2-methylalanine Methyl Ester

6. Schembl2411518

7. Amy16510

8. Bcp14593

9. Cs-m2261

10. Hy-i0125

11. Mfcd22581652

12. Akos024262442

13. Alanine, N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methyl-, Methyl Ester

14. Ac-31344

15. Cs-13235

16. Pd196178

17. Ft-0696839

18. A851830

19. J-006339

20. Methyl2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoate

21. 2-(3-fluoro-4-methylcarbamoyl-phenylamino)-2-methyl-propionic Acid Methyl Ester

2.3 Create Date

2012-04-02

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇FN₂O₃
Molecular Weight	268.28 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	67.4
Heavy Atom Count	19
Formal Charge	0
Complexity	347
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1332524-01-2