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

C32H51NO4Si2 — CID 134850812

IUPAC(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C32H51NO4Si2/c1-31(2,3)38(8,9)36-28-27(22-19-24-17-20-26(35-7)21-18-24)33(23-25-15-13-12-14-16-25)30(34)29(28)37-39(10,11)32(4,5)6/h12-18,20-21,27-29H,19,22-23H2,1-11H3/t27-,28+,29-/m1/s1
InChIKeyBZENVDXIHZDRBQ-SSBOKUKZSA-N
MW569.94 g/mol
LogP7.82
Rot. Bonds10

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

(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 134850812) has the molecular formula C32H51NO4Si2 and a molecular weight of 569.94 g/mol. Its IUPAC name is (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID134850812
Molecular FormulaC32H51NO4Si2
Molecular Weight569.94 g/mol
Exact Mass569.34
IUPAC Name(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C32H51NO4Si2/c1-31(2,3)38(8,9)36-28-27(22-19-24-17-20-26(35-7)21-18-24)33(23-25-15-13-12-14-16-25)30(34)29(28)37-39(10,11)32(4,5)6/h12-18,20-21,27-29H,19,22-23H2,1-11H3/t27-,28+,29-/m1/s1
InChIKeyBZENVDXIHZDRBQ-SSBOKUKZSA-N
XLogP7.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.94
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 134850812) is (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is BZENVDXIHZDRBQ-SSBOKUKZSA-N. The full InChI is InChI=1S/C32H51NO4Si2/c1-31(2,3)38(8,9)36-28-27(22-19-24-17-20-26(35-7)21-18-24)33(23-25-15-13-12-14-16-25)30(34)29(28)37-39(10,11)32(4,5)6/h12-18,20-21,27-29H,19,22-23H2,1-11H3/t27-,28+,29-/m1/s1.
What are the key properties of (3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(3R,4S,5R)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 569.94 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 134850812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).