| CAS Number | 948592-19-6 |
| Catalog Number | AG01CCDX(AGN-PC-0WQWI8) |
| Chemical Name | (S)-Methyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate |
| IUPAC Name | methyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate |
| InChI | 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 |
| InChI Key | SFAUOZPRUQNOOT-AWEZNQCLSA-N |
| MDL Number | MFCD30472158 |
| Molecular Formula | C17H21F2NO3 |
| Molecular Weight | 325.3503 |
| SMILES | COC(=O)C[C@H](NC(=O)C1CCC(F)(F)CC1)c2ccccc2 |
| Synonyms | (S)-Methyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate,
SCHEMBL16201140,
MFCD30472158,
AKOS030628381,
ZINC125865360,
948592-19-6,
N/A,
|
| Complexity | 412 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.149g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 325.356g/mol |
| Monoisotopic Mass | 325.149g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number