tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate

C17H21BrFNO2 — CID 90130961

IUPACtert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1/C=C/c1cc(F)ccc1Br
InChIInChI=1S/C17H21BrFNO2/c1-17(2,3)22-16(21)20-10-4-5-14(20)8-6-12-11-13(19)7-9-15(12)18/h6-9,11,14H,4-5,10H2,1-3H3/b8-6+/t14-/m1/s1
InChIKeyFEXWMCADJSQRNK-IZPAUZPXSA-N
MW370.26 g/mol
LogP5.00
Rot. Bonds2

About tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 90130961) has the molecular formula C17H21BrFNO2 and a molecular weight of 370.26 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID90130961
Molecular FormulaC17H21BrFNO2
Molecular Weight370.26 g/mol
Exact Mass369.07
IUPAC Nametert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1/C=C/c1cc(F)ccc1Br
InChIInChI=1S/C17H21BrFNO2/c1-17(2,3)22-16(21)20-10-4-5-14(20)8-6-12-11-13(19)7-9-15(12)18/h6-9,11,14H,4-5,10H2,1-3H3/b8-6+/t14-/m1/s1
InChIKeyFEXWMCADJSQRNK-IZPAUZPXSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.26
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate (CID 90130961) is tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1/C=C/c1cc(F)ccc1Br.
What is the InChIKey of tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is FEXWMCADJSQRNK-IZPAUZPXSA-N. The full InChI is InChI=1S/C17H21BrFNO2/c1-17(2,3)22-16(21)20-10-4-5-14(20)8-6-12-11-13(19)7-9-15(12)18/h6-9,11,14H,4-5,10H2,1-3H3/b8-6+/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 370.26 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90130961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).