About [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate (PubChem CID 170618411) has the molecular formula C18H34IN3O7S2Si
and a molecular weight of 623.61 g/mol. Its IUPAC name is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate.
Molecular Properties
| Compound Name | [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate |
|---|
| PubChem CID | 170618411 |
|---|
| Molecular Formula | C18H34IN3O7S2Si |
|---|
| Molecular Weight | 623.61 g/mol |
|---|
| Exact Mass | 623.07 |
|---|
| IUPAC Name | [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate |
|---|
| SMILES | CC(C)(C)[Si](C)(C)OCCn1nc(O[C@H]2CCN(S(C)(=O)=O)C2)c(I)c1COS(C)(=O)=O |
|---|
| InChI | InChI=1S/C18H34IN3O7S2Si/c1-18(2,3)32(6,7)28-11-10-22-15(13-27-31(5,25)26)16(19)17(20-22)29-14-8-9-21(12-14)30(4,23)24/h14H,8-13H2,1-7H3/t14-/m0/s1 |
|---|
| InChIKey | JDFPUKBPTQTNHO-AWEZNQCLSA-N |
|---|
| XLogP | 2.40 |
|---|
| TPSA | 117.03 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 623.61 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate 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-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate?
The IUPAC name of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate (CID 170618411) is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate?
The canonical SMILES for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate is CC(C)(C)[Si](C)(C)OCCn1nc(O[C@H]2CCN(S(C)(=O)=O)C2)c(I)c1COS(C)(=O)=O.
What is the InChIKey of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate?
The InChIKey is JDFPUKBPTQTNHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H34IN3O7S2Si/c1-18(2,3)32(6,7)28-11-10-22-15(13-27-31(5,25)26)16(19)17(20-22)29-14-8-9-21(12-14)30(4,23)24/h14H,8-13H2,1-7H3/t14-/m0/s1.
What are the key properties of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate?
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate has a molecular weight of 623.61 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 170618411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).