About tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate
tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate (PubChem CID 134394454) has the molecular formula C31H44FN3O4
and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate |
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| PubChem CID | 134394454 |
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| Molecular Formula | C31H44FN3O4 |
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| Molecular Weight | 541.71 g/mol |
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| Exact Mass | 541.33 |
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| IUPAC Name | tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate |
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| SMILES | CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4F)CC3)C2)c1 |
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| InChI | InChI=1S/C31H44FN3O4/c1-5-24-9-14-33-27(21-24)35-17-20-38-31(23-35)12-15-34(16-13-31)22-26-8-6-7-25(29(26)32)10-18-37-19-11-28(36)39-30(2,3)4/h6-9,14,21H,5,10-13,15-20,22-23H2,1-4H3 |
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| InChIKey | CQHKQLLXRYCWDZ-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 64.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.71 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate (CID 134394454) is tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate is CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4F)CC3)C2)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate?
The InChIKey is CQHKQLLXRYCWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O4/c1-5-24-9-14-33-27(21-24)35-17-20-38-31(23-35)12-15-34(16-13-31)22-26-8-6-7-25(29(26)32)10-18-37-19-11-28(36)39-30(2,3)4/h6-9,14,21H,5,10-13,15-20,22-23H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate has a molecular weight of 541.71 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate is sourced from PubChem (CID 134394454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).