| CAS Number | 52346-13-1 |
| Catalog Number | AG003SQX(AGN-PC-0SCLS5) |
| Chemical Name | N-Benzoylmeroquinene tert-Butyl Ester |
| IUPAC Name | tert-butyl 2-[(3R,4S)-1-benzoyl-3-ethenylpiperidin-4-yl]acetate |
| InChI | InChI=1S/C20H27NO3/c1-5-15-14-21(19(23)16-9-7-6-8-10-16)12-11-17(15)13-18(22)24-20(2,3)4/h5-10,15,17H,1,11-14H2,2-4H3/t15-,17-/m0/s1 |
| InChI Key | LYFYOJAKMXFONP-RDJZCZTQSA-N |
| MDL Number | MFCD08276275 |
| Molecular Formula | C20H27NO3 |
| Molecular Weight | 329.4333 |
| SMILES | CC(C)(C)OC(=O)C[C@@H]1CCN(C[C@@H]1C=C)C(=O)C1=CC=CC=C1 |
| Synonyms | N-Benzoylmeroquinene tert-Butyl Ester,
52346-13-1,
tert-Butyl 2-((3R,4S)-1-benzoyl-3-vinylpiperidin-4-yl)acetate,
DTXSID60473291,
MFCD08276275,
ZINC36452513,
B2361,
tert-Butyl (3R,4S)-1-Benzoyl-3-vinyl-4-piperidineacetate,
(3R,4S)-1-Benzoyl-3-vinyl-4-piperidineacetic Acid tert-Butyl Ester,
CID11809651,
N-BENZOYLMEROQUINENETERT-BUTYLESTER,
Tert-butyl 2-[(3S,4S)-1-benzoyl-3-ethenyl-4-piperidyl]acetate,
|
| Complexity | 460 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 329.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 329.44g/mol |
| Monoisotopic Mass | 329.199g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 46.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number