1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid

2.1.2 InChI

InChI=1S/C17H16F3NO3/c18-14-9-16(20)15(19)7-12(14)6-13(8-17(22)23)21-24-10-11-4-2-1-3-5-11/h1-5,7,9,13,21H,6,8,10H2,(H,22,23)/t13-/m1/s1

2.1.3 InChI Key

WNCDQXXKCXRWRC-CYBMUJFWSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CONC(CC2=CC(=C(C=C2F)F)F)CC(=O)O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)CON[C@H](CC2=CC(=C(C=C2F)F)F)CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 767352-29-4

2. (3r)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic Acid

3. Schembl743824

4. Dtxsid50676890

5. (r)-3-((benzyloxy)amino)-4-(2,4,5-trifluorophenyl)butanoicacid

6. Zinc34577522

7. Akos015896661

8. Ac-23932

9. 352b294

10. A915519

11. (3r)-3-[(benzyloxy)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

2.3 Create Date

2010-09-07

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₆F₃NO₃
Molecular Weight	339.31 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	339.10822786 g/mol
Monoisotopic Mass	339.10822786 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	393
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 767352-29-4