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

C21H39NO7Si — CID 18657847

IUPAC2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(C(=O)O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO7Si/c1-10-27-17(23)12-15(18(24)25)16-11-14(29-30(8,9)21(5,6)7)13-22(16)19(26)28-20(2,3)4/h14-16H,10-13H2,1-9H3,(H,24,25)/t14-,15?,16+/m1/s1
InChIKeyASHLJEMYUAAAOL-TUOGLVOQSA-N
MW445.63 g/mol
LogP4.04
Rot. Bonds7

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

2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid (PubChem CID 18657847) has the molecular formula C21H39NO7Si and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid
PubChem CID18657847
Molecular FormulaC21H39NO7Si
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC Name2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(C(=O)O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO7Si/c1-10-27-17(23)12-15(18(24)25)16-11-14(29-30(8,9)21(5,6)7)13-22(16)19(26)28-20(2,3)4/h14-16H,10-13H2,1-9H3,(H,24,25)/t14-,15?,16+/m1/s1
InChIKeyASHLJEMYUAAAOL-TUOGLVOQSA-N
XLogP4.04
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 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) is 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)CC(C(=O)O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is ASHLJEMYUAAAOL-TUOGLVOQSA-N. The full InChI is InChI=1S/C21H39NO7Si/c1-10-27-17(23)12-15(18(24)25)16-11-14(29-30(8,9)21(5,6)7)13-22(16)19(26)28-20(2,3)4/h14-16H,10-13H2,1-9H3,(H,24,25)/t14-,15?,16+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid?
2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 445.63 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 18657847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).