About methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 90018139) has the molecular formula C29H37FN2O5
and a molecular weight of 512.62 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate.
Molecular Properties
| Compound Name | methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate |
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| PubChem CID | 90018139 |
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| Molecular Formula | C29H37FN2O5 |
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| Molecular Weight | 512.62 g/mol |
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| Exact Mass | 512.27 |
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| IUPAC Name | methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate |
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| SMILES | COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)cc1 |
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| InChI | InChI=1S/C29H37FN2O5/c1-29(2,30)19-31-14-12-20(13-15-31)18-37-23-10-8-21(9-11-23)24-6-4-5-7-25(24)27(34)32-17-22(33)16-26(32)28(35)36-3/h4-11,20,22,26,33H,12-19H2,1-3H3/t22-,26+/m1/s1 |
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| InChIKey | LHGJTDOIXHARPH-GJZUVCINSA-N |
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| XLogP | 3.94 |
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| TPSA | 79.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.62 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 90018139) is methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)cc1.
What is the InChIKey of methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is LHGJTDOIXHARPH-GJZUVCINSA-N. The full InChI is InChI=1S/C29H37FN2O5/c1-29(2,30)19-31-14-12-20(13-15-31)18-37-23-10-8-21(9-11-23)24-6-4-5-7-25(24)27(34)32-17-22(33)16-26(32)28(35)36-3/h4-11,20,22,26,33H,12-19H2,1-3H3/t22-,26+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 512.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 90018139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).