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

C26H45NO3Si2 — CID 10412681

IUPAC(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one
SMILESC=CC[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/C26H45NO3Si2/c1-12-16-21-22(29-31(8,9)25(2,3)4)23(30-32(10,11)26(5,6)7)24(28)27(21)19-20-17-14-13-15-18-20/h12-15,17-18,21-23H,1,16,19H2,2-11H3/t21-,22+,23-/m1/s1
InChIKeyCLPKLMADLWXTNY-XPWALMASSA-N
MW475.82 g/mol
LogP6.75
Rot. Bonds8

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

(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one (PubChem CID 10412681) has the molecular formula C26H45NO3Si2 and a molecular weight of 475.82 g/mol. Its IUPAC name is (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one
PubChem CID10412681
Molecular FormulaC26H45NO3Si2
Molecular Weight475.82 g/mol
Exact Mass475.29
IUPAC Name(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one
SMILESC=CC[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/C26H45NO3Si2/c1-12-16-21-22(29-31(8,9)25(2,3)4)23(30-32(10,11)26(5,6)7)24(28)27(21)19-20-17-14-13-15-18-20/h12-15,17-18,21-23H,1,16,19H2,2-11H3/t21-,22+,23-/m1/s1
InChIKeyCLPKLMADLWXTNY-XPWALMASSA-N
XLogP6.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 56.75
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one (CID 10412681) is (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one is C=CC[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,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one?
The InChIKey is CLPKLMADLWXTNY-XPWALMASSA-N. The full InChI is InChI=1S/C26H45NO3Si2/c1-12-16-21-22(29-31(8,9)25(2,3)4)23(30-32(10,11)26(5,6)7)24(28)27(21)19-20-17-14-13-15-18-20/h12-15,17-18,21-23H,1,16,19H2,2-11H3/t21-,22+,23-/m1/s1.
What are the key properties of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one?
(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one has a molecular weight of 475.82 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 10412681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).