(5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one

C20H31F2NO2Si — CID 146027475

IUPAC(5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1
InChIInChI=1S/C20H31F2NO2Si/c1-19(2,3)26(4,5)25-17(13-11-16-12-14-18(24)23-16)20(21,22)15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyXIESJSPKPWSNNK-IRXDYDNUSA-N
MW383.56 g/mol
LogP5.23
Rot. Bonds7

About (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one

(5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one (PubChem CID 146027475) has the molecular formula C20H31F2NO2Si and a molecular weight of 383.56 g/mol. Its IUPAC name is (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one
PubChem CID146027475
Molecular FormulaC20H31F2NO2Si
Molecular Weight383.56 g/mol
Exact Mass383.21
IUPAC Name(5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1
InChIInChI=1S/C20H31F2NO2Si/c1-19(2,3)26(4,5)25-17(13-11-16-12-14-18(24)23-16)20(21,22)15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyXIESJSPKPWSNNK-IRXDYDNUSA-N
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-(3-fluorophenyl)-3-methyl-4-tri(propan-2-yl)silyloxybutanamide
CID 155935101
5-[3-Hydroxy-4-(3-trifluoromethyl-phenyl)-butyl]-pyrrolidin-2-one
CID 12970088
5-[4-(3-Fluoro-phenyl)-3-hydroxy-butyl]-pyrrolidin-2-one
CID 12970094
5-[3-(Tert-butyldimethyl-silanyloxy)-4-(3-fluoro-phenyl)-butyl]-pyrrolidin-2-one
CID 12970095
5-[3-(Tert-butyl-dimethyl-silanyloxy)-4-(3-trifluoromethyl-phenyl)-butyl]-pyrrolidin-2-one
CID 12970098
5-(4-(4-Fluoro-phenyl)-3-hydroxy-butyl)-pyrrolidin-2-one
CID 22712447
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
propan-2-yl 7-[(2R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57912208
(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one
CID 57912210
(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one
CID 58678826

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one (CID 146027475) is (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H](CC[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1.
What is the InChIKey of (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one?
The InChIKey is XIESJSPKPWSNNK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H31F2NO2Si/c1-19(2,3)26(4,5)25-17(13-11-16-12-14-18(24)23-16)20(21,22)15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3,(H,23,24)/t16-,17-/m0/s1.
What are the key properties of (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one?
(5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one has a molecular weight of 383.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbutyl]pyrrolidin-2-one is sourced from PubChem (CID 146027475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).