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

C17H21BrFNO2 — CID 123821907

IUPACtert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=Cc1cc(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
InChIKeyFEXWMCADJSQRNK-UHFFFAOYSA-N
MW370.26 g/mol
LogP5.00
Rot. Bonds2

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

tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 123821907) has the molecular formula C17H21BrFNO2 and a molecular weight of 370.26 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID123821907
Molecular FormulaC17H21BrFNO2
Molecular Weight370.26 g/mol
Exact Mass369.07
IUPAC Nametert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=Cc1cc(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
InChIKeyFEXWMCADJSQRNK-UHFFFAOYSA-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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Related Compounds

tert-Butyl 2-bromobenzyl(methyl)carbamate
CID 63789726
Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
tert-butyl 2-[(E)-2-(2-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 138973295
tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 11242774
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
tert-Butyl 4-(2-bromo-4-fluorobenzyl)piperazine-1-carboxylate
CID 20754659
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404977
Tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate
CID 134853386
tert-butyl (Z)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 156025037
tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 164676710
tert-butyl (2S)-2-[(Z)-2-fluoro-5-phenylpent-1-enyl]pyrrolidine-1-carboxylate
CID 177852396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate (CID 123821907) is tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C=Cc1cc(F)ccc1Br.
What is the InChIKey of tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is FEXWMCADJSQRNK-UHFFFAOYSA-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.
What are the key properties of tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[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 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123821907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).