| CAS Number | 756791-42-1 |
| Catalog Number | AG00ICNK(AGN-PC-0WR0AK) |
| Chemical Name | trans (+/-) 1-benzyl-3-nitro-4-phenylpyrrolidine |
| IUPAC Name | (3S,4R)-1-benzyl-3-nitro-4-phenylpyrrolidine |
| InChI | InChI=1S/C17H18N2O2/c20-19(21)17-13-18(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m0/s1 |
| InChI Key | BVUNFAAOQWGVQX-DLBZAZTESA-N |
| MDL Number | MFCD09910401 |
| Molecular Formula | C17H18N2O2 |
| Molecular Weight | 282.3370 |
| SMILES | [O-][N+]([C@H]1[C@H](C2=CC=CC=C2)CN(CC2=CC=CC=C2)C1)=O |
| Synonyms | TRANS (+/-) 1-BENZYL-3-NITRO-4-PHENYLPYRROLIDINE,
756791-42-1,
SCHEMBL1202290,
CTK5I1619,
BVUNFAAOQWGVQX-DLBZAZTESA-N,
7794AH,
AR2153,
MFCD09910401,
ZINC35287362,
AS-45283,
trans-1-benzyl-3-nitro-4-phenyl-pyrrolidine,
X-2218,
1820583-10-5,
C17H18N2O2,
trans-1-Benzyl-3-nitro-4-phenylpyrrolidine,
|
| Complexity | 343 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.343g/mol |
| Monoisotopic Mass | 282.137g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 49.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number