| CAS Number | 234082-05-4 |
| Catalog Number | AG00BJ9C(AGN-PC-0QZPR5) |
| Chemical Name | rel-Ethyl 4-((3S,5R)-3,5-dimethylpiperazin-1-yl)benzoate |
| IUPAC Name | ethyl 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzoate |
| InChI | InChI=1S/C15H22N2O2/c1-4-19-15(18)13-5-7-14(8-6-13)17-9-11(2)16-12(3)10-17/h5-8,11-12,16H,4,9-10H2,1-3H3/t11-,12+ |
| InChI Key | HOONFTHLRKSAHN-TXEJJXNPSA-N |
| MDL Number | MFCD27937195 |
| Molecular Formula | C15H22N2O2 |
| Molecular Weight | 262.3474 |
| SMILES | C[C@H]1CN(C[C@H](N1)C)C1=CC=C(C(=O)OCC)C=C1 |
| Synonyms | 234082-05-4,
Ethyl 4-((3S,5R)-3,5-dimethylpiperazin-1-yl)benzoate,
ethyl 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzoate,
ethyl 4-((3R,5S)-3,5-dimethylpiperazin-1-yl)benzoate,
SCHEMBL64329,
HOONFTHLRKSAHN-TXEJJXNPSA-N,
KS-00002BC1,
MFCD27937195,
ZINC82051079,
AKOS024463459,
SS-4715,
AK162269,
OR310421,
AX8294622,
|
| Complexity | 291 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.353g/mol |
| Monoisotopic Mass | 262.168g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number