1H-Dipyrrolo[3,2-c:3a(2),4a(2)-e]azepine-5,8(4H,7H)-dicarboxylic acid, octahydro-, 5-(1,1-dimethylethyl) 8-(phenylmethyl) ester, (3aR,6aS,9aR,9bR)-rel-
Basic information
- CAS
1251012-72-2- Standard SMILES
CC(C)(C)OC(=O)N1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@H]2[C@H]2NCC[C@H]2C1- InChIKey
LFZSEDLGCUFGGT-HAGHYFMRSA-N- Molecular formula
- C23H33N3O4
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.24710654
Names & identifiers
- Preferred name
- 1H-Dipyrrolo[3,2-c:3a(2),4a(2)-e]azepine-5,8(4H,7H)-dicarboxylic acid, octahydro-, 5-(1,1-dimethylethyl) 8-(phenylmethyl) ester, (3aR,6aS,9aR,9bR)-rel-
- IUPAC
- 12-O-benzyl 8-O-tert-butyl (1S,2S,6S,10R)-3,8,12-triazatricyclo[8.3.0.02,6]tridecane-8,12-dicarboxylate
Names & synonyms
DTXSID7011006641251012-72-21H-Dipyrrolo[3,2-c:3a(2),4a(2)-e]azepine-5,8(4H,7H)-dicarboxylic acid, octahydro-, 5-(1,1-dimethylethyl) 8-(phenylmethyl) ester, (3aR,6aS,9aR,9bR)-rel-
Database identifiers
- CAS
1251012-72-2- PubChem CID
- 165366458
- DTXSID
DTXSID701100664
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 628
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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