| CAS Number | 1818847-81-2 |
| Catalog Number | AG00236Q(AGN-PC-0WNH1H) |
| Chemical Name | Tert-Butyl (3as,6as)-rel-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate hemioxalate |
| IUPAC Name | tert-butyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;oxalic acid |
| InChI | InChI=1S/2C11H20N2O2.C2H2O4/c2*1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;3-1(4)2(5)6/h2*8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t2*8-,9-;/m00./s1 |
| InChI Key | VAWQHBFBQPFJEO-LVAJUWGCSA-N |
| MDL Number | MFCD29921777 |
| Molecular Formula | C24H42N4O8 |
| Molecular Weight | 514.6123 |
| SMILES | O=C(N1C[C@@](CNC2)([H])[C@]2([H])C1)OC(C)(C)C.O=C(O)C(O)=O.O=C(N3C[C@@](CNC4)([H])[C@]4([H])C3)OC(C)(C)C |
| Synonyms | tert-Butyl (3aS,6aS)-rel-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate hemioxalate,
1818847-81-2,
(3AS,6aS)-tert-butyl hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate oxalate(2:1),
MFCD29921777,
AS-52726,
CS-0048589,
Pyrrolo[3,4-c]pyrrole-2(1H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester, ethanedioate (2:1), (3aR,6aR)-rel-,
na,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 514.3g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 514.62g/mol |
| Monoisotopic Mass | 514.3g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 158A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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