4-(2-Carboxy-4-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
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Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2C(=O)O)CC1- InChIKey
RJTPXLJWVXFRDK-UHFFFAOYSA-N- Molecular formula
- C16H21FN2O4
- Average molar mass
- 324.35 g/mol
Names & identifiers
- Preferred name
- 4-(2-Carboxy-4-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
- IUPAC
- 5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
Names & synonyms
4-(2-carboxy-4-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl esterSCHEMBL111206RJTPXLJWVXFRDK-UHFFFAOYSA-NDB-2049271253383-98-0
Database identifiers
- PubChem CID
- 59548871
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 444
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Related reactions
2 records
Compound notes
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