(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one

C24H43NO3Si2 — CID 11015813

IUPAC(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H43NO3Si2/c1-18-20(27-29(8,9)23(2,3)4)21(28-30(10,11)24(5,6)7)22(26)25(18)17-19-15-13-12-14-16-19/h12-16,18,20-21H,17H2,1-11H3/t18-,20-,21+/m0/s1
InChIKeyZIFZKKHZFKAABT-SESVDKBCSA-N
MW449.78 g/mol
LogP6.20
Rot. Bonds6

About (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one

(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one (PubChem CID 11015813) has the molecular formula C24H43NO3Si2 and a molecular weight of 449.78 g/mol. Its IUPAC name is (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one
PubChem CID11015813
Molecular FormulaC24H43NO3Si2
Molecular Weight449.78 g/mol
Exact Mass449.28
IUPAC Name(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H43NO3Si2/c1-18-20(27-29(8,9)23(2,3)4)21(28-30(10,11)24(5,6)7)22(26)25(18)17-19-15-13-12-14-16-19/h12-16,18,20-21H,17H2,1-11H3/t18-,20-,21+/m0/s1
InChIKeyZIFZKKHZFKAABT-SESVDKBCSA-N
XLogP6.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 10072426
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-2-one
CID 102015004
(3R*,4S*,5R*)-5-allyl-1-benzyl-3,4-bis(tert-butyldimethylsilyloxy)-2-pyrrolidinone
CID 10412681
(S)-3-((tert-butyldimethylsilyl)oxy)-1-(4-(difluoromethyl)benzyl)pyrrolidin-2-one
CID 123626683
3-[Tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 173587331
(3R,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one
CID 10095360
[(3R,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopyrrolidin-2-yl] acetate
CID 10435813
(2S)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
CID 11068016
(3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2,5-dione
CID 11415931
(2S,3S)-3-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypropanal
CID 11762719
[(3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopyrrolidin-2-yl] acetate
CID 11783430
(3S,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethenylazetidin-2-one
CID 15867560

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one (CID 11015813) is (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one is C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one?
The InChIKey is ZIFZKKHZFKAABT-SESVDKBCSA-N. The full InChI is InChI=1S/C24H43NO3Si2/c1-18-20(27-29(8,9)23(2,3)4)21(28-30(10,11)24(5,6)7)22(26)25(18)17-19-15-13-12-14-16-19/h12-16,18,20-21H,17H2,1-11H3/t18-,20-,21+/m0/s1.
What are the key properties of (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one?
(3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one has a molecular weight of 449.78 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 11015813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).