| CAS Number | 138026-92-3 |
| Catalog Number | AG01DTJW(AGN-PC-0PM1YR) |
| Chemical Name | Pyrrolo[3,4-b]-1,4-oxazine-6(2H)-carboxylic acid,hexahydro-4-(phenylmethyl)-, 1,1-dimethylethyl ester, trans- |
| IUPAC Name | tert-butyl (4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate |
| InChI | InChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-12-15-16(13-20)22-10-9-19(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16-/m1/s1 |
| InChI Key | CEDVAXOUBFPERN-HZPDHXFCSA-N |
| MDL Number | MFCD31706242 |
| Molecular Formula | C18H26N2O3 |
| Molecular Weight | 318.4106 |
| SMILES | CC(C)(C)OC(=O)N1CC2C(C1)OCCN2CC3=CC=CC=C3 |
| Synonyms | Trans-Tert-Butyl 4-Benzylhexahydropyrrolo[3,4-B][1,4]Oxazine-6(2H)-Carboxylate,
ZINC132392484,
138026-92-3,
Cis-Tert-Butyl 4-Benzylhexahydropyrrolo[3,4-B][1,4]Oxazine-6(2H)-Carboxylate,
138027-01-7,
|
| Complexity | 415 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 318.194343g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.4g/mol |
| Monoisotopic Mass | 318.194343g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 42Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number