About cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 149358531) has the molecular formula C25H37N3O2
and a molecular weight of 411.59 g/mol. Its IUPAC name is cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone |
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| PubChem CID | 149358531 |
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| Molecular Formula | C25H37N3O2 |
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| Molecular Weight | 411.59 g/mol |
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| Exact Mass | 411.29 |
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| IUPAC Name | cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone |
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| SMILES | C=CCNC1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 |
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| InChI | InChI=1S/C25H37N3O2/c1-2-14-26-23-12-15-27(16-13-23)17-22-18-28(24(29)20-8-6-7-9-20)19-25(22,30)21-10-4-3-5-11-21/h2-5,10-11,20,22-23,26,30H,1,6-9,12-19H2/t22-,25-/m0/s1 |
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| InChIKey | YHLHNZYOEOJZCW-DHLKQENFSA-N |
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| XLogP | 2.76 |
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| TPSA | 55.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 411.59 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 149358531) is cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is C=CCNC1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1.
What is the InChIKey of cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YHLHNZYOEOJZCW-DHLKQENFSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-2-14-26-23-12-15-27(16-13-23)17-22-18-28(24(29)20-8-6-7-9-20)19-25(22,30)21-10-4-3-5-11-21/h2-5,10-11,20,22-23,26,30H,1,6-9,12-19H2/t22-,25-/m0/s1.
What are the key properties of cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 411.59 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 149358531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).