tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate

C17H22FNO2 — CID 90685358

IUPACtert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=Cc1cccc(F)c1
InChIInChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3/t15-/m0/s1
InChIKeyDGASDOWMTWEOSZ-HNNXBMFYSA-N
MW291.37 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 90685358) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID90685358
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nametert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=Cc1cccc(F)c1
InChIInChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3/t15-/m0/s1
InChIKeyDGASDOWMTWEOSZ-HNNXBMFYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 68765292
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
CID 10711993
tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
CID 67318790
2-methylbutan-2-yl 4-[(E)-2-(3-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 89361623
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59166775
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate (CID 90685358) is tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C=Cc1cccc(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is DGASDOWMTWEOSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90685358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).