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

C22H41NO7Si — CID 18657926

IUPAC3-[[(2R,4R)-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)C[C@@H]1C[C@@H](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)/t15?,16-,17-/m1/s1
InChIKeyGKQCCOWHIVVDHP-YJEKIOLLSA-N
MW459.66 g/mol
LogP4.43
Rot. Bonds8

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

3-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid (PubChem CID 18657926) has the molecular formula C22H41NO7Si and a molecular weight of 459.66 g/mol. Its IUPAC name is 3-[[(2R,4R)-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-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid
PubChem CID18657926
Molecular FormulaC22H41NO7Si
Molecular Weight459.66 g/mol
Exact Mass459.27
IUPAC Name3-[[(2R,4R)-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)C[C@@H]1C[C@@H](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)/t15?,16-,17-/m1/s1
InChIKeyGKQCCOWHIVVDHP-YJEKIOLLSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4R)-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-[[(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) is 3-[[(2R,4R)-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-[[(2R,4R)-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-[[(2R,4R)-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)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[[(2R,4R)-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-YJEKIOLLSA-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)/t15?,16-,17-/m1/s1.
What are the key properties of 3-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
3-[[(2R,4R)-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-[[(2R,4R)-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 18657926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).