| CAS Number | 959579-94-3 |
| Catalog Number | AG00IJMU(AGN-PC-0WACMX) |
| Chemical Name | Boc-(+/-)-trans-4-(4-nitro-phenyl)-pyrrolidine-3-carboxylic acid |
| IUPAC Name | (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid |
| InChI | InChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17-8-12(13(9-17)14(19)20)10-4-6-11(7-5-10)18(22)23/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m1/s1 |
| InChI Key | GSPFANURARKSQW-OLZOCXBDSA-N |
| MDL Number | MFCD06659279 |
| Molecular Formula | C16H20N2O6 |
| Molecular Weight | 336.3398 |
| SMILES | CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O |
| Synonyms | (3R,4S)-1-(tert-Butoxycarbonyl)-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid,
959579-94-3,
BOC-(+/-)-TRANS-4-(4-NITRO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID,
MFCD06659279,
ZINC54965231,
AKOS015898122,
PB35636,
nitrophenyl)pyrrolidine-3-carboxylic acid,
AK119269,
AS-50500,
AJ-112524,
AX8244685,
Q-2857,
I11-0188,
(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(4-,
Trans-1-Boc-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid,
trans-1-Boc-4-(4-nitrophenyl)-pyrrolidine-3-carboxylic acid,
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| Complexity | 502 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 336.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 336.344g/mol |
| Monoisotopic Mass | 336.132g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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