methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C20H31F2NO4SSi — CID 90054404

IUPACmethyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2CO[Si](C)(C)C(C)(C)C)s1
InChIInChI=1S/C20H31F2NO4SSi/c1-19(2,3)29(5,6)27-13-14-12-20(21,22)18(25)23(14)11-7-8-15-9-10-16(28-15)17(24)26-4/h9-10,14H,7-8,11-13H2,1-6H3/t14-/m1/s1
InChIKeyYRWRIAAXSABZDY-CQSZACIVSA-N
MW447.62 g/mol
LogP4.73
Rot. Bonds8

About methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 90054404) has the molecular formula C20H31F2NO4SSi and a molecular weight of 447.62 g/mol. Its IUPAC name is methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID90054404
Molecular FormulaC20H31F2NO4SSi
Molecular Weight447.62 g/mol
Exact Mass447.17
IUPAC Namemethyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2CO[Si](C)(C)C(C)(C)C)s1
InChIInChI=1S/C20H31F2NO4SSi/c1-19(2,3)29(5,6)27-13-14-12-20(21,22)18(25)23(14)11-7-8-15-9-10-16(28-15)17(24)26-4/h9-10,14H,7-8,11-13H2,1-6H3/t14-/m1/s1
InChIKeyYRWRIAAXSABZDY-CQSZACIVSA-N
XLogP4.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.73
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 methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 90054404) is methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2CO[Si](C)(C)C(C)(C)C)s1.
What is the InChIKey of methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is YRWRIAAXSABZDY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H31F2NO4SSi/c1-19(2,3)29(5,6)27-13-14-12-20(21,22)18(25)23(14)11-7-8-15-9-10-16(28-15)17(24)26-4/h9-10,14H,7-8,11-13H2,1-6H3/t14-/m1/s1.
What are the key properties of methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 447.62 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 90054404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).