About [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone
[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 172520780) has the molecular formula C33H41NO3Si
and a molecular weight of 527.78 g/mol. Its IUPAC name is [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone |
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| PubChem CID | 172520780 |
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| Molecular Formula | C33H41NO3Si |
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| Molecular Weight | 527.78 g/mol |
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| Exact Mass | 527.29 |
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| IUPAC Name | [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone |
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| SMILES | CC(C)(C)[Si](OC[C@H]1C[C@](C)(OCc2ccccc2)CN1C(=O)C1CC1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C33H41NO3Si/c1-32(2,3)38(29-16-10-6-11-17-29,30-18-12-7-13-19-30)37-24-28-22-33(4,25-34(28)31(35)27-20-21-27)36-23-26-14-8-5-9-15-26/h5-19,27-28H,20-25H2,1-4H3/t28-,33+/m1/s1 |
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| InChIKey | NHSZGFPDJWLYEQ-YDYNHKSESA-N |
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| XLogP | 5.55 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.78 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone (CID 172520780) is [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone is CC(C)(C)[Si](OC[C@H]1C[C@](C)(OCc2ccccc2)CN1C(=O)C1CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is NHSZGFPDJWLYEQ-YDYNHKSESA-N. The full InChI is InChI=1S/C33H41NO3Si/c1-32(2,3)38(29-16-10-6-11-17-29,30-18-12-7-13-19-30)37-24-28-22-33(4,25-34(28)31(35)27-20-21-27)36-23-26-14-8-5-9-15-26/h5-19,27-28H,20-25H2,1-4H3/t28-,33+/m1/s1.
What are the key properties of [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone?
[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 527.78 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 172520780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).