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

C23H41NO4Si2 — CID 100944920

IUPAC(3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)N(Cc2ccccc2)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H41NO4Si2/c1-22(2,3)29(7,8)27-18-19(28-30(9,10)23(4,5)6)21(26)24(20(18)25)16-17-14-12-11-13-15-17/h11-15,18-20,25H,16H2,1-10H3/t18-,19+,20?/m1/s1
InChIKeySTHJSAJJCWGIHE-LFPSWIHMSA-N
MW451.76 g/mol
LogP5.13
Rot. Bonds6

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

(3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one (PubChem CID 100944920) has the molecular formula C23H41NO4Si2 and a molecular weight of 451.76 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one
PubChem CID100944920
Molecular FormulaC23H41NO4Si2
Molecular Weight451.76 g/mol
Exact Mass451.26
IUPAC Name(3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)N(Cc2ccccc2)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H41NO4Si2/c1-22(2,3)29(7,8)27-18-19(28-30(9,10)23(4,5)6)21(26)24(20(18)25)16-17-14-12-11-13-15-17/h11-15,18-20,25H,16H2,1-10H3/t18-,19+,20?/m1/s1
InChIKeySTHJSAJJCWGIHE-LFPSWIHMSA-N
XLogP5.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 519682
(3R)-1-benzyl-3,4-dihydroxy-pyrrolidine-2,5-dione
CID 353976
(3R,4S)-1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729942
(3R,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 10072426
(3S,4S)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729944
(3R*,4S*,5R*)-5-allyl-1-benzyl-3,4-bis(tert-butyldimethylsilyloxy)-2-pyrrolidinone
CID 10412681
(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
(3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2,5-dione
CID 11415931
(3S,4S)-1-benzyl-3-buta-2,3-dienyl-5-ethoxy-4-hydroxypyrrolidin-2-one
CID 11748186
[(3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopyrrolidin-2-yl] acetate
CID 11783430

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one (CID 100944920) is (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)N(Cc2ccccc2)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one?
The InChIKey is STHJSAJJCWGIHE-LFPSWIHMSA-N. The full InChI is InChI=1S/C23H41NO4Si2/c1-22(2,3)29(7,8)27-18-19(28-30(9,10)23(4,5)6)21(26)24(20(18)25)16-17-14-12-11-13-15-17/h11-15,18-20,25H,16H2,1-10H3/t18-,19+,20?/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one?
(3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one has a molecular weight of 451.76 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxypyrrolidin-2-one is sourced from PubChem (CID 100944920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).