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

C19H29F2NO4SSi — CID 175035251

IUPAC5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C19H29F2NO4SSi/c1-18(2,3)28(4,5)26-12-13-11-19(20,21)17(25)22(13)10-6-7-14-8-9-15(27-14)16(23)24/h8-9,13H,6-7,10-12H2,1-5H3,(H,23,24)
InChIKeyIXABZBVXKUXIKK-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.64
Rot. Bonds8

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

5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 175035251) has the molecular formula C19H29F2NO4SSi and a molecular weight of 433.59 g/mol. Its IUPAC name is 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID175035251
Molecular FormulaC19H29F2NO4SSi
Molecular Weight433.59 g/mol
Exact Mass433.16
IUPAC Name5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C19H29F2NO4SSi/c1-18(2,3)28(4,5)26-12-13-11-19(20,21)17(25)22(13)10-6-7-14-8-9-15(27-14)16(23)24/h8-9,13H,6-7,10-12H2,1-5H3,(H,23,24)
InChIKeyIXABZBVXKUXIKK-UHFFFAOYSA-N
XLogP4.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[3-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054404
methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate
CID 90026809
methyl 5-[3-(3,3-difluoro-5-formyl-2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxylate
CID 118160376
5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 162566739
5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-8-phenyloctyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160258
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]thiophene-2-carboxylic acid
CID 18629051
methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160386
5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160175
5-[3-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160071
5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160197
5-[3-[3,3-difluoro-5-[(E)-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 144557357
5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160012

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 175035251) is 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is CC(C)(C)[Si](C)(C)OCC1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is IXABZBVXKUXIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2NO4SSi/c1-18(2,3)28(4,5)26-12-13-11-19(20,21)17(25)22(13)10-6-7-14-8-9-15(27-14)16(23)24/h8-9,13H,6-7,10-12H2,1-5H3,(H,23,24).
What are the key properties of 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 433.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 175035251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).