4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile

C18H25ClN2O2Si — CID 59556891

IUPAC4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H25ClN2O2Si/c1-12-16(23-24(5,6)18(2,3)4)10-17(22)21(12)14-8-7-13(11-20)15(19)9-14/h7-9,12,16H,10H2,1-6H3/t12-,16-/m0/s1
InChIKeyXEAHJBGXTKWMSY-LRDDRELGSA-N
MW364.95 g/mol
LogP4.73
Rot. Bonds3

About 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile

4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile (PubChem CID 59556891) has the molecular formula C18H25ClN2O2Si and a molecular weight of 364.95 g/mol. Its IUPAC name is 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
PubChem CID59556891
Molecular FormulaC18H25ClN2O2Si
Molecular Weight364.95 g/mol
Exact Mass364.14
IUPAC Name4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H25ClN2O2Si/c1-12-16(23-24(5,6)18(2,3)4)10-17(22)21(12)14-8-7-13(11-20)15(19)9-14/h7-9,12,16H,10H2,1-6H3/t12-,16-/m0/s1
InChIKeyXEAHJBGXTKWMSY-LRDDRELGSA-N
XLogP4.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.95
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile (CID 59556891) is 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile is C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The InChIKey is XEAHJBGXTKWMSY-LRDDRELGSA-N. The full InChI is InChI=1S/C18H25ClN2O2Si/c1-12-16(23-24(5,6)18(2,3)4)10-17(22)21(12)14-8-7-13(11-20)15(19)9-14/h7-9,12,16H,10H2,1-6H3/t12-,16-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile has a molecular weight of 364.95 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 59556891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).