Basic information
- Standard SMILES
CC(C)COC(=O)CC1CC(c2ccc(C#N)cc2)=NO1- InChIKey
LVORKPIKLMGBBV-UHFFFAOYSA-N- Molecular formula
- C16H18N2O3
- Average molar mass
- 286.33 g/mol
- Monoisotopic mass
- 286.13174244
Names & identifiers
- Preferred name
- (-)-Isobutyl 2-[3-(4-Cyanophenyl)-4,5-dihydro-5-isoxazolyl]acetate
- IUPAC
- 2-methylpropyl 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
Names & synonyms
181023-07-4SCHEMBL7215387LVORKPIKLMGBBV-UHFFFAOYSA-N(-)-Isobutyl 2-[3-(4-Cyanophenyl)-4,5-dihydro-5-isoxazolyl]acetate5-Isoxazoleaceticacid,3-(4-cyanophenyl)-4,5-dihydro-,2-methylpropylester5-Isoxazoleacetic acid, 3-(4-cyanophenyl)-4,5-dihydro-, 2-methylpropyl ester
Database identifiers
- PubChem CID
- 11066048
- Nikkaji
- J741.061A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 71.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 442
Related reactions
2 records
Compound notes
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