| CAS Number | 1176474-84-2 |
| Catalog Number | AG01DWY6 |
| Chemical Name | Cis-2-tert-butoxycarbonylamino-trans-5-(4-chloro-phenyl)-cyclohexanecarboxylic acid |
| IUPAC Name | (1R,2S,5S)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid |
| InChI | InChI=1S/C18H24ClNO4/c1-18(2,3)24-17(23)20-15-9-6-12(10-14(15)16(21)22)11-4-7-13(19)8-5-11/h4-5,7-8,12,14-15H,6,9-10H2,1-3H3,(H,20,23)(H,21,22)/t12-,14+,15-/m0/s1 |
| InChI Key | YCOKHLLBKVPWOZ-CFVMTHIKSA-N |
| MDL Number | MFCD05863629 |
| Molecular Formula | C18H24ClNO4 |
| Molecular Weight | 353.8405 |
| SMILES | O=C(OC(C)(C)C)N[C@H]1CC[C@@H](C[C@H]1C(=O)O)c1ccc(cc1)Cl |
| Synonyms | 1176474-84-2,
CIS-2-TERT-BUTOXYCARBONYLAMINO-TRANS-5-(4-CHLORO-PHENYL)-CYCLOHEXANECARBOXYLIC ACID,
cis-2-tert-Butoxycarbonylamino-trans-5-(4-chlorophenyl)-cyclohexanecarboxylic acid,
MFCD05863629,
ZINC32098945,
AB22645,
T6866,
|
| Complexity | 454 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 353.139g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 353.843g/mol |
| Monoisotopic Mass | 353.139g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number