About 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one
1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 166686444) has the molecular formula C20H29N3O3S
and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one.
Molecular Properties
| Compound Name | 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one |
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| PubChem CID | 166686444 |
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| Molecular Formula | C20H29N3O3S |
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| Molecular Weight | 391.54 g/mol |
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| Exact Mass | 391.19 |
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| IUPAC Name | 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one |
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| SMILES | COC1CN(C(=O)C(C)C)C[C@H]1Oc1cccc(NSN2CC3CC3C2)c1 |
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| InChI | InChI=1S/C20H29N3O3S/c1-13(2)20(24)22-11-18(25-3)19(12-22)26-17-6-4-5-16(8-17)21-27-23-9-14-7-15(14)10-23/h4-6,8,13-15,18-19,21H,7,9-12H2,1-3H3/t14?,15?,18?,19-/m1/s1 |
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| InChIKey | JXIHHSCRLFCSNL-LBOWEKIUSA-N |
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| XLogP | 2.87 |
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| TPSA | 54.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 27 |
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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 | 391.54 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 166686444) is 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one is COC1CN(C(=O)C(C)C)C[C@H]1Oc1cccc(NSN2CC3CC3C2)c1.
What is the InChIKey of 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is JXIHHSCRLFCSNL-LBOWEKIUSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-13(2)20(24)22-11-18(25-3)19(12-22)26-17-6-4-5-16(8-17)21-27-23-9-14-7-15(14)10-23/h4-6,8,13-15,18-19,21H,7,9-12H2,1-3H3/t14?,15?,18?,19-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 391.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166686444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).