About (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 44567790) has the molecular formula C25H32N4O2
and a molecular weight of 420.56 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
Molecular Properties
| Compound Name | (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one |
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| PubChem CID | 44567790 |
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| Molecular Formula | C25H32N4O2 |
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| Molecular Weight | 420.56 g/mol |
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| Exact Mass | 420.25 |
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| IUPAC Name | (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one |
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| SMILES | C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCc2ccccc2)nn1 |
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| InChI | InChI=1S/C25H32N4O2/c1-19(29-18-22(26-27-29)12-8-11-21-9-4-3-5-10-21)17-23-13-14-24(31-23)20(2)25(30)28-15-6-7-16-28/h3-5,9-10,18-20,23-24H,6-7,11,13-17H2,1-2H3/t19-,20-,23+,24-/m1/s1 |
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| InChIKey | PIYHXUPFIQPWOT-MYSJAJEPSA-N |
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| XLogP | 3.63 |
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| TPSA | 60.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 420.56 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 44567790) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCc2ccccc2)nn1.
What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PIYHXUPFIQPWOT-MYSJAJEPSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-19(29-18-22(26-27-29)12-8-11-21-9-4-3-5-10-21)17-23-13-14-24(31-23)20(2)25(30)28-15-6-7-16-28/h3-5,9-10,18-20,23-24H,6-7,11,13-17H2,1-2H3/t19-,20-,23+,24-/m1/s1.
What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 420.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 44567790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).