CAS 1258638-92-4

1 2D Structure

CAS 1258638-92-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H19FN2O3/c1-5-20-13(19)14(2,3)17-9-6-7-10(11(15)8-9)12(18)16-4/h6-8,17H,5H2,1-4H3,(H,16,18)

2.1.3 InChI Key

GBQUYIPPBGFGPC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1258638-92-4

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

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

4. Ethyl2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoate

5. N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methyl-alanine Ethyl Ester

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

7. Schembl16684724

8. Amy42109

9. Cs-m0347

10. Cs-m1519

11. Ethyl N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylalaninate

12. Zinc79016970

13. Akos037649665

14. Cs-13084

15. Hy-77151

16. Db-101140

17. Ethyl N-[3-fluoro-4-(methylcarbamoyl)-phenyl]-2-methylalaninate

18. Alanine,n-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methyl-,ethyl Ester

2.3 Create Date

2012-05-30

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉FN₂O₃
Molecular Weight	282.31 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	282.13797063 g/mol
Monoisotopic Mass	282.13797063 g/mol
Topological Polar Surface Area	67.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	360
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

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