U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C17H21F2NO3
Molecular Weight 325.3503
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (S)-Methyl 3-(4,4-Difluorocyclohexanecarboxamido)-3-Phenylpropanoate

SMILES

COC(=O)C[C@H](NC(=O)C1CCC(F)(F)CC1)C2=CC=CC=C2

InChI

InChIKey=SFAUOZPRUQNOOT-AWEZNQCLSA-N
InChI=1S/C17H21F2NO3/c1-23-15(21)11-14(12-5-3-2-4-6-12)20-16(22)13-7-9-17(18,19)10-8-13/h2-6,13-14H,7-11H2,1H3,(H,20,22)/t14-/m0/s1

HIDE SMILES / InChI

Approval Year

Unknown
149124
Name Type Language
(S)-Methyl 3-(4,4-Difluorocyclohexanecarboxamido)-3-Phenylpropanoate
Systematic Name English
Benzenepropanoic acid, ?-[[(4,4-difluorocyclohexyl)carbonyl]amino]-, methyl ester, (?S)-
Preferred Name English
Methyl (?S)-?-[[(4,4-difluorocyclohexyl)carbonyl]amino]benzenepropanoate
Systematic Name English
Code System Code Type Description
CAS
948592-19-6
Created by admin on Wed Apr 02 17:30:41 GMT 2025 , Edited by admin on Wed Apr 02 17:30:41 GMT 2025
PRIMARY
FDA UNII
YJ7JTB9W3J
Created by admin on Wed Apr 02 17:30:41 GMT 2025 , Edited by admin on Wed Apr 02 17:30:41 GMT 2025
PRIMARY
PUBCHEM
117670958
Created by admin on Wed Apr 02 17:30:41 GMT 2025 , Edited by admin on Wed Apr 02 17:30:41 GMT 2025
PRIMARY
NIH
NCATS
PRIVACY NOTICE
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966