[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
Basic information
- CAS
956183-22-5- Standard SMILES
O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccc(F)c(Cl)c1- InChIKey
WCUYRIYFWIBAIB-UHFFFAOYSA-N- Molecular formula
- C18H19ClFNO4
- Average molar mass
- 367.8 g/mol
- Monoisotopic mass
- 367.0986639
Names & identifiers
- Preferred name
- [2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
- IUPAC
- [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
Names & synonyms
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylateMLS002245188CHEMBL1702400DTXSID201327108HMS3067M14AKOS033413013956183-22-5SMR001301840Z154122532-(3-Chloro-4-fluoroanilino)-2-oxoethyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
Database identifiers
- CAS
956183-22-5- PubChem CID
- 3966473
- DTXSID
DTXSID201327108- ChEMBL
CHEMBL1702400
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 72.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 527
Experimental & physicochemical properties
Solubility54.9 [ug/mL] (The mean of the results at pH 7.4)
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Related reactions
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Compound notes
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