methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate

C21H31F2NO4Si — CID 90026809

IUPACmethyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)C(F)(F)CC2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H31F2NO4Si/c1-20(2,3)29(5,6)28-14-17-13-21(22,23)19(26)24(17)12-11-15-7-9-16(10-8-15)18(25)27-4/h7-10,17H,11-14H2,1-6H3
InChIKeyPLXIEIYPAYYREO-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.27
Rot. Bonds7

About methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate

methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate (PubChem CID 90026809) has the molecular formula C21H31F2NO4Si and a molecular weight of 427.56 g/mol. Its IUPAC name is methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate
PubChem CID90026809
Molecular FormulaC21H31F2NO4Si
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Namemethyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)C(F)(F)CC2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H31F2NO4Si/c1-20(2,3)29(5,6)28-14-17-13-21(22,23)19(26)24(17)12-11-15-7-9-16(10-8-15)18(25)27-4/h7-10,17H,11-14H2,1-6H3
InChIKeyPLXIEIYPAYYREO-UHFFFAOYSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.27
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 methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate (CID 90026809) is methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCN2C(=O)C(F)(F)CC2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is PLXIEIYPAYYREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2NO4Si/c1-20(2,3)29(5,6)28-14-17-13-21(22,23)19(26)24(17)12-11-15-7-9-16(10-8-15)18(25)27-4/h7-10,17H,11-14H2,1-6H3.
What are the key properties of methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 427.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 90026809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).