(4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one

C27H30FNO2Si — CID 11525174

IUPAC(4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one
SMILESCC(C)(C)[Si](F)(O[C@H]1CC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30FNO2Si/c1-27(2,3)32(28,23-17-11-6-12-18-23)31-24-19-25(30)29(20-21-13-7-4-8-14-21)26(24)22-15-9-5-10-16-22/h4-18,24,26H,19-20H2,1-3H3/t24-,26-,32?/m0/s1
InChIKeyWDZZBVBOYQSGJJ-UOFAHNJFSA-N
MW447.63 g/mol
LogP5.66
Rot. Bonds6

About (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one

(4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one (PubChem CID 11525174) has the molecular formula C27H30FNO2Si and a molecular weight of 447.63 g/mol. Its IUPAC name is (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one
PubChem CID11525174
Molecular FormulaC27H30FNO2Si
Molecular Weight447.63 g/mol
Exact Mass447.20
IUPAC Name(4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one
SMILESCC(C)(C)[Si](F)(O[C@H]1CC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30FNO2Si/c1-27(2,3)32(28,23-17-11-6-12-18-23)31-24-19-25(30)29(20-21-13-7-4-8-14-21)26(24)22-15-9-5-10-16-22/h4-18,24,26H,19-20H2,1-3H3/t24-,26-,32?/m0/s1
InChIKeyWDZZBVBOYQSGJJ-UOFAHNJFSA-N
XLogP5.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R*,4S*,5R*)-5-allyl-1-benzyl-3,4-bis(tert-butyldimethylsilyloxy)-2-pyrrolidinone
CID 10412681
(5S)-1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 11070292
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpyrrolidin-2-one
CID 101212310
(4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidin-2-one
CID 102012892
(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-propylpyrrolidin-2-one
CID 134924419
(3R,4S,5R)-1-tert-butyl-4-[dimethyl(phenyl)silyl]-3-[(S)-hydroxy(phenyl)methyl]-5-phenylpyrrolidin-2-one
CID 139181189
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylpyrrolidine-1-carboxylate
CID 168303660
N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23817413
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 24013369
(3R,5S)-1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoropyrrolidin-2-one
CID 101170042
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 10781924
(4S,5R)-1,5-dibenzyl-4-phenylmethoxypyrrolidin-2-one
CID 11394641

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one (CID 11525174) is (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one is CC(C)(C)[Si](F)(O[C@H]1CC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one?
The InChIKey is WDZZBVBOYQSGJJ-UOFAHNJFSA-N. The full InChI is InChI=1S/C27H30FNO2Si/c1-27(2,3)32(28,23-17-11-6-12-18-23)31-24-19-25(30)29(20-21-13-7-4-8-14-21)26(24)22-15-9-5-10-16-22/h4-18,24,26H,19-20H2,1-3H3/t24-,26-,32?/m0/s1.
What are the key properties of (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one?
(4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one has a molecular weight of 447.63 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-benzyl-4-(tert-butyl-fluoro-phenylsilyl)oxy-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 11525174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).