(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile

C25H42N2O4Si2 — CID 11248869

IUPAC(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile
SMILESCOc1ccc(CN2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C#N)cc1
InChIInChI=1S/C25H42N2O4Si2/c1-24(2,3)32(8,9)30-21-20(16-26)27(17-18-12-14-19(29-7)15-13-18)23(28)22(21)31-33(10,11)25(4,5)6/h12-15,20-22H,17H2,1-11H3/t20-,21+,22-/m1/s1
InChIKeyCYOFOBCXHYNSBJ-BHIFYINESA-N
MW490.79 g/mol
LogP5.71
Rot. Bonds7

About (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile

(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile (PubChem CID 11248869) has the molecular formula C25H42N2O4Si2 and a molecular weight of 490.79 g/mol. Its IUPAC name is (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile
PubChem CID11248869
Molecular FormulaC25H42N2O4Si2
Molecular Weight490.79 g/mol
Exact Mass490.27
IUPAC Name(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile
SMILESCOc1ccc(CN2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C#N)cc1
InChIInChI=1S/C25H42N2O4Si2/c1-24(2,3)32(8,9)30-21-20(16-26)27(17-18-12-14-19(29-7)15-13-18)23(28)22(21)31-33(10,11)25(4,5)6/h12-15,20-22H,17H2,1-11H3/t20-,21+,22-/m1/s1
InChIKeyCYOFOBCXHYNSBJ-BHIFYINESA-N
XLogP5.71
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.79
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile (CID 11248869) is (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile is COc1ccc(CN2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C#N)cc1.
What is the InChIKey of (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile?
The InChIKey is CYOFOBCXHYNSBJ-BHIFYINESA-N. The full InChI is InChI=1S/C25H42N2O4Si2/c1-24(2,3)32(8,9)30-21-20(16-26)27(17-18-12-14-19(29-7)15-13-18)23(28)22(21)31-33(10,11)25(4,5)6/h12-15,20-22H,17H2,1-11H3/t20-,21+,22-/m1/s1.
What are the key properties of (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile?
(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile has a molecular weight of 490.79 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonitrile is sourced from PubChem (CID 11248869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).