1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate

2.1.2 InChI

InChI=1S/C13H14F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4,6,9H,3,5H2,1-2H3,(H,17,18)/t9-/m1/s1

2.1.3 InChI Key

BBGGHUOAAZMMET-SECBINFHSA-N

2.1.4 Canonical SMILES

CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)OC

2.1.5 Isomeric SMILES

CC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1234321-83-5

2. Schembl2572967

3. Dtxsid60676588

4. Methyl (r)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate

5. Amy28612

6. Zinc71791654

7. Akos015837743

8. Akos016008241

9. Da-18250

10. A909345

11. (r)-methyl3-acetamido-4-(2,4,5-trifluorophenyl)butanoate

12. Methyl (3r)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate

2.3 Create Date

2010-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄F₃NO₃
Molecular Weight	289.25 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.4
Heavy Atom Count	20
Formal Charge	0
Complexity	354
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

CAS 1234321-83-5