3-tert-Butyl-5-(pyrrolidin-1-ylmethyl)benzoic acid trifluoroacetate
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Basic information
- Standard SMILES
CC(C)(C)c1cc(CN2CCCC2)cc(C(=O)O)c1.O=C(O)C(F)(F)F- InChIKey
KJHLHADAZMEWNL-UHFFFAOYSA-N- Molecular formula
- C18H24F3NO4
- Average molar mass
- 375.4 g/mol
- Monoisotopic mass
- 375.16574273
Names & identifiers
- Preferred name
- 3-tert-Butyl-5-(pyrrolidin-1-ylmethyl)benzoic acid trifluoroacetate
- IUPAC
- 3-tert-butyl-5-(pyrrolidin-1-ylmethyl)benzoic acid;2,2,2-trifluoroacetic acid
Names & synonyms
3-tert-Butyl-5-(pyrrolidin-1-ylmethyl)benzoic acid trifluoroacetateSCHEMBL15122992
Database identifiers
- PubChem CID
- 89699809
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 399
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Related reactions
2 records
Compound notes
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