tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate

C18H22F3NO2 — CID 132515385

IUPACtert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO2/c1-17(2,3)24-16(23)22-11-5-8-15(22)10-9-13-6-4-7-14(12-13)18(19,20)21/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3/b10-9+
InChIKeyZFKMLKKJLSUEJU-MDZDMXLPSA-N
MW341.37 g/mol
LogP5.12
Rot. Bonds2

About tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate (PubChem CID 132515385) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
PubChem CID132515385
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Nametert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO2/c1-17(2,3)24-16(23)22-11-5-8-15(22)10-9-13-6-4-7-14(12-13)18(19,20)21/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3/b10-9+
InChIKeyZFKMLKKJLSUEJU-MDZDMXLPSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate (CID 132515385) is tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is ZFKMLKKJLSUEJU-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H22F3NO2/c1-17(2,3)24-16(23)22-11-5-8-15(22)10-9-13-6-4-7-14(12-13)18(19,20)21/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3/b10-9+.
What are the key properties of tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 132515385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).