| CAS Number | 1204811-26-6 |
| Catalog Number | AG00932E(AGN-PC-0WQXFP) |
| Chemical Name | 3-(4-Nitrobenzylamino)pyrrolidine-1-carboxylic acid tert-butyl ester |
| IUPAC Name | tert-butyl 3-[(4-nitrophenyl)methylamino]pyrrolidine-1-carboxylate |
| InChI | InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-9-8-13(11-18)17-10-12-4-6-14(7-5-12)19(21)22/h4-7,13,17H,8-11H2,1-3H3 |
| InChI Key | AZTQXYFVNZSXNM-UHFFFAOYSA-N |
| MDL Number | MFCD12963738 |
| Molecular Formula | C16H23N3O4 |
| Molecular Weight | 321.3715 |
| SMILES | O=C(N1CCC(C1)NCc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C |
| Synonyms | 1204811-26-6,
3-(4-nitrobenzylamino)pyrrolidine-1-carboxylic acid tert-butyl ester,
DTXSID20670764,
MFCD12963738,
AKOS027385045,
OR307790,
BC4554961,
T6282,
tert-Butyl 3-{[(4-nitrophenyl)methyl]amino}pyrrolidine-1-carboxylate,
AZTQXYFVNZSXNM-UHFFFAOYSA-N,
|
| Complexity | 422 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 321.169g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 321.377g/mol |
| Monoisotopic Mass | 321.169g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 87.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number