(3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one

C23H39NO3Si2 — CID 10502940

IUPAC(3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one
SMILESC/C=C/[C@@H](O)[C@@H]1C(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C23H39NO3Si2/c1-9-13-19(25)20-21(28(5,6)17-14-11-10-12-15-17)18(24-22(20)26)16-27-29(7,8)23(2,3)4/h9-15,18-21,25H,16H2,1-8H3,(H,24,26)/b13-9+/t18-,19-,20+,21-/m1/s1
InChIKeyHHUSJUPEXXXIBV-ILSUVWTFSA-N
MW433.74 g/mol
LogP4.05
Rot. Bonds7

About (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one

(3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one (PubChem CID 10502940) has the molecular formula C23H39NO3Si2 and a molecular weight of 433.74 g/mol. Its IUPAC name is (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one
PubChem CID10502940
Molecular FormulaC23H39NO3Si2
Molecular Weight433.74 g/mol
Exact Mass433.25
IUPAC Name(3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one
SMILESC/C=C/[C@@H](O)[C@@H]1C(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C23H39NO3Si2/c1-9-13-19(25)20-21(28(5,6)17-14-11-10-12-15-17)18(24-22(20)26)16-27-29(7,8)23(2,3)4/h9-15,18-21,25H,16H2,1-8H3,(H,24,26)/b13-9+/t18-,19-,20+,21-/m1/s1
InChIKeyHHUSJUPEXXXIBV-ILSUVWTFSA-N
XLogP4.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.74
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3R,4S,5R)-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 10495893
(3R,4S,5R)-4-[dimethyl(phenyl)silyl]-3-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 10851289
(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidin-2-one
CID 11003169
(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidin-2-one
CID 11760411
1-Benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1-hydroxyethyl)pyrrolidin-2-one
CID 19900152
(4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)pyrrolidin-2-one
CID 57535677
(5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)pyrrolidin-2-one
CID 68018634
tert-butyl (2R,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[dimethyl(phenyl)silyl]-4-[(E,1R)-1-hydroxybut-2-enyl]-5-oxopyrrolidine-1-carboxylate
CID 10506462
(3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-2-one
CID 10597548
tert-butyl (2R,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[dimethyl(phenyl)silyl]-4-[(1R)-1-hydroxyethyl]-5-oxopyrrolidine-1-carboxylate
CID 10839353

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one (CID 10502940) is (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one is C/C=C/[C@@H](O)[C@@H]1C(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[Si](C)(C)c1ccccc1.
What is the InChIKey of (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one?
The InChIKey is HHUSJUPEXXXIBV-ILSUVWTFSA-N. The full InChI is InChI=1S/C23H39NO3Si2/c1-9-13-19(25)20-21(28(5,6)17-14-11-10-12-15-17)18(24-22(20)26)16-27-29(7,8)23(2,3)4/h9-15,18-21,25H,16H2,1-8H3,(H,24,26)/b13-9+/t18-,19-,20+,21-/m1/s1.
What are the key properties of (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one?
(3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one has a molecular weight of 433.74 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[dimethyl(phenyl)silyl]-3-[(E,1R)-1-hydroxybut-2-enyl]pyrrolidin-2-one is sourced from PubChem (CID 10502940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).