Basic information
- CAS
389835-83-0- Standard SMILES
O=C(COC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2- InChIKey
GTPLUATYWXXMKT-UHFFFAOYSA-N- Molecular formula
- C19H23NO3
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.1677936
Names & identifiers
- Preferred name
- [2-(1-Adamantylamino)-2-oxoethyl] benzoate
- IUPAC
- [2-(1-adamantylamino)-2-oxoethyl] benzoate
Names & synonyms
[2-(1-adamantylamino)-2-oxoethyl] benzoateOprea1_443150MLS002161865CHEMBL1444879DTXSID901331471HMS3050M04AKOS033714300389835-83-0SMR0012442832-[(Adamantan-1-yl)amino]-2-oxoethyl benzoateZ19825628
Database identifiers
- CAS
389835-83-0- PubChem CID
- 4785151
- DTXSID
DTXSID901331471- ChEMBL
CHEMBL1444879
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 440
Experimental & physicochemical properties
Solubility9.2 [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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