3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid

C22H41NO7Si — CID 19918182

IUPAC3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)CC1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO7Si/c1-10-28-19(26)15(12-18(24)25)11-16-13-17(30-31(8,9)22(5,6)7)14-23(16)20(27)29-21(2,3)4/h15-17H,10-14H2,1-9H3,(H,24,25)
InChIKeyGKQCCOWHIVVDHP-UHFFFAOYSA-N
MW459.66 g/mol
LogP4.43
Rot. Bonds8

About 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid

3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid (PubChem CID 19918182) has the molecular formula C22H41NO7Si and a molecular weight of 459.66 g/mol. Its IUPAC name is 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid
PubChem CID19918182
Molecular FormulaC22H41NO7Si
Molecular Weight459.66 g/mol
Exact Mass459.27
IUPAC Name3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)CC1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO7Si/c1-10-28-19(26)15(12-18(24)25)11-16-13-17(30-31(8,9)22(5,6)7)14-23(16)20(27)29-21(2,3)4/h15-17H,10-14H2,1-9H3,(H,24,25)
InChIKeyGKQCCOWHIVVDHP-UHFFFAOYSA-N
XLogP4.43
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid
CID 67908594
(2R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyheptyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[4.5]decane-2-carboxylic acid
CID 134852792
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11225292
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(3-methylbutanoyl)pyrrolidine-1,2-dicarboxylate
CID 11237354
2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid
CID 18657847
4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 18657897
3-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid
CID 18657926
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 18724097
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 22864760
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-ethoxy-3-methyl-4-oxobutyl)pyrrolidine-1-carboxylate
CID 22864765
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 22865009
3-[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 22882400

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid (CID 19918182) is 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)CC1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is GKQCCOWHIVVDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO7Si/c1-10-28-19(26)15(12-18(24)25)11-16-13-17(30-31(8,9)22(5,6)7)14-23(16)20(27)29-21(2,3)4/h15-17H,10-14H2,1-9H3,(H,24,25).
What are the key properties of 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 459.66 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 19918182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).