(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one

C23H36FNO2Si — CID 59146538

IUPAC(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)CC[C@@H]1/C=C/[C@H](Cc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36FNO2Si/c1-7-16-25-20(13-15-22(25)26)12-14-21(27-28(5,6)23(2,3)4)17-18-8-10-19(24)11-9-18/h8-12,14,20-21H,7,13,15-17H2,1-6H3/b14-12+/t20-,21+/m0/s1
InChIKeyJPYIAYRHYVJKIL-RIYOGWEESA-N
MW405.63 g/mol
LogP5.72
Rot. Bonds8

About (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one

(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one (PubChem CID 59146538) has the molecular formula C23H36FNO2Si and a molecular weight of 405.63 g/mol. Its IUPAC name is (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one
PubChem CID59146538
Molecular FormulaC23H36FNO2Si
Molecular Weight405.63 g/mol
Exact Mass405.25
IUPAC Name(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)CC[C@@H]1/C=C/[C@H](Cc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36FNO2Si/c1-7-16-25-20(13-15-22(25)26)12-14-21(27-28(5,6)23(2,3)4)17-18-8-10-19(24)11-9-18/h8-12,14,20-21H,7,13,15-17H2,1-6H3/b14-12+/t20-,21+/m0/s1
InChIKeyJPYIAYRHYVJKIL-RIYOGWEESA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ephedrine, N-trifluoroacetyl-O-(t.-butyl)dimethylsilyl-
CID 91735712
5-[3-(Tert-butyldimethyl-silanyloxy)-4-(3-fluoro-phenyl)-butyl]-pyrrolidin-2-one
CID 12970095
5-[3-(Tert-butyl-dimethyl-silanyloxy)4-(4-fluoro-phenyl)-butyl]-pyrrolidin-2-one
CID 22712520
7-{2-[3-(Tert-butyl-dimethyl-silanyloxy)-4-(3-fluoro-phenyl)-butyl]-5-oxo-pyrrolidin-1-yl}-heptanenitrile
CID 22718758
7-{2-[3-(Tert-butyl-dimethyl-silanyloxy)-4-(4-fluoro-phenyl)-butyl]-5-oxo-pyrrolidin-1-yl}-heptanenitrile
CID 22718768
(Z)-7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 57893902
(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-(2-iodoethyl)pyrrolidin-2-one
CID 57893906
(Z)-7-[(2R)-2-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 57893968
(5R)-5-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-1-(7-hydroxyheptyl)pyrrolidin-2-one
CID 57893972
2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl 3-cyclopentylpropanoate
CID 57893975
(Z)-7-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 57893977
2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl methanesulfonate
CID 57893991

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one (CID 59146538) is (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one is CCCN1C(=O)CC[C@@H]1/C=C/[C@H](Cc1ccc(F)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one?
The InChIKey is JPYIAYRHYVJKIL-RIYOGWEESA-N. The full InChI is InChI=1S/C23H36FNO2Si/c1-7-16-25-20(13-15-22(25)26)12-14-21(27-28(5,6)23(2,3)4)17-18-8-10-19(24)11-9-18/h8-12,14,20-21H,7,13,15-17H2,1-6H3/b14-12+/t20-,21+/m0/s1.
What are the key properties of (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one?
(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one has a molecular weight of 405.63 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one is sourced from PubChem (CID 59146538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).