Tert-butyl 2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
Basic information
- CAS
675181-83-6- Standard SMILES
CC(C)(C)OC(=O)N1CCCC1c1nnc(-c2cccc(Cl)c2)o1- InChIKey
FXGTUSYKSYSYKP-UHFFFAOYSA-N- Molecular formula
- C17H20ClN3O3
- Average molar mass
- 349.8 g/mol
- Monoisotopic mass
- 349.1193192
Names & identifiers
- Preferred name
- Tert-butyl 2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
- IUPAC
- tert-butyl 2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
- English name
- (S)-tert-Butyl 2-(5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
- Molecular formula
- C17H20ClN3O3
- Molecular weight
- 349.81
Names & synonyms
SCHEMBL13114280(S)-tert-Butyl 2-(5-(3-cyanophenyl)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate1-Pyrrolidinecarboxylic acid, 2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-, 1,1-dimethylethyl ester
Database identifiers
- CAS
675181-83-6- PubChem CID
- 70680688
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 457
Physicochemical properties
- Boiling point
- 482.6 · 482.6±55.0 °C(Predicted)
- Density
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- pka
- -4.1 · -4.10±0.40(Predicted)
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Compound notes
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