Pyrrolo[3a(2),4a(2):5,6]pyrido[4,3-b]-1,4-oxazine-6,8(2H,5H)-dicarboxylic acid, octahydro-, 8-(1,1-dimethylethyl) 6-(phenylmethyl) ester, (4aR,6aS,9aS,9bR)-rel-
Basic information
- CAS
1251002-43-3- Standard SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H]3OCCN[C@@H]3CN(C(=O)OCc3ccccc3)[C@@H]2C1- InChIKey
WNWIBCSAPHEYEY-WJFTUGDTSA-N- Molecular formula
- C22H31N3O5
- Average molar mass
- 417.5 g/mol
- Monoisotopic mass
- 417.2263711
Names & identifiers
- Preferred name
- Pyrrolo[3a(2),4a(2):5,6]pyrido[4,3-b]-1,4-oxazine-6,8(2H,5H)-dicarboxylic acid, octahydro-, 8-(1,1-dimethylethyl) 6-(phenylmethyl) ester, (4aR,6aS,9aS,9bR)-rel-
- IUPAC
- 7-O-benzyl 4-O-tert-butyl (1R,2S,6S,9R)-13-oxa-4,7,10-triazatricyclo[7.4.0.02,6]tridecane-4,7-dicarboxylate
Names & synonyms
DTXSID9011000341251002-43-3Pyrrolo[3a(2),4a(2):5,6]pyrido[4,3-b]-1,4-oxazine-6,8(2H,5H)-dicarboxylic acid, octahydro-, 8-(1,1-dimethylethyl) 6-(phenylmethyl) ester, (4aR,6aS,9aS,9bR)-rel-
Database identifiers
- CAS
1251002-43-3- PubChem CID
- 165366355
- DTXSID
DTXSID901100034
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 631
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