About 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 134133342) has the molecular formula C33H39ClFNO4
and a molecular weight of 568.13 g/mol. Its IUPAC name is 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride.
Molecular Properties
| Compound Name | 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride |
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| PubChem CID | 134133342 |
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| Molecular Formula | C33H39ClFNO4 |
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| Molecular Weight | 568.13 g/mol |
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| Exact Mass | 567.26 |
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| IUPAC Name | 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride |
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| SMILES | Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(Cc3ccccc3F)CCO4)cc2)cc1 |
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| InChI | InChI=1S/C33H38FNO4.ClH/c34-31-4-2-1-3-29(31)21-28-15-20-39-33(22-28)16-18-35(19-17-33)23-26-5-7-27(8-6-26)24-38-30-12-9-25(10-13-30)11-14-32(36)37;/h1-10,12-13,28H,11,14-24H2,(H,36,37);1H |
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| InChIKey | ISWHHYFTGGXVNS-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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| TPSA | 59.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.13 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride (CID 134133342) is 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(Cc3ccccc3F)CCO4)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride?
The InChIKey is ISWHHYFTGGXVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FNO4.ClH/c34-31-4-2-1-3-29(31)21-28-15-20-39-33(22-28)16-18-35(19-17-33)23-26-5-7-27(8-6-26)24-38-30-12-9-25(10-13-30)11-14-32(36)37;/h1-10,12-13,28H,11,14-24H2,(H,36,37);1H.
What are the key properties of 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride?
3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 568.13 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[4-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 134133342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).