Basic information
- CAS
848313-22-4- Standard SMILES
CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1cc(C)n(C)c1C)(C3)C2- InChIKey
OPZIZOFSNNLOQV-UHFFFAOYSA-N- Molecular formula
- C22H30N2O4
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.22055744
Names & identifiers
- Preferred name
- [2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate
- IUPAC
- [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate
Names & synonyms
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylateMLS002249106CHEMBL1697882DTXSID501328874HMS3046D07AKOS033942773848313-22-4SMR001316555AB00738738-01Z254863922-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl 3-acetamidoadamantane-1-carboxylate
Database identifiers
- CAS
848313-22-4- PubChem CID
- 4855422
- DTXSID
DTXSID501328874- ChEMBL
CHEMBL1697882
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 77.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 676
Experimental & physicochemical properties
Solubility49.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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