Basic information
- Standard SMILES
CC(C)(C)OC(=O)CC(=O)c1cccc(-c2cncnc2)c1- InChIKey
VXDQRQWDMCRSRI-UHFFFAOYSA-N- Molecular formula
- C17H18N2O3
- Average molar mass
- 298.34 g/mol
- Monoisotopic mass
- 298.13174244
Names & identifiers
- Preferred name
- 3-Oxo-3-(3-pyrimidin-5-yl-phenyl)-propionic acid tert-butyl ester
- IUPAC
- tert-butyl 3-oxo-3-(3-pyrimidin-5-ylphenyl)propanoate
Names & synonyms
SCHEMBL5557543VXDQRQWDMCRSRI-UHFFFAOYSA-NDB-388386tert-butyl 3-oxo-3-(3-(pyrimidin-5-yl)phenyl)propanoate3-oxo-3-(3-pyrimidin-5-yl-phenyl)-propionic acid tert-butyl ester579475-02-8
Database identifiers
- PubChem CID
- 69486803
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 69.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 397
Related reactions
17 records
Compound notes
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