About 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid
2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid (PubChem CID 118176831) has the molecular formula C20H21F3N2O6
and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid |
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| PubChem CID | 118176831 |
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| Molecular Formula | C20H21F3N2O6 |
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| Molecular Weight | 442.39 g/mol |
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| Exact Mass | 442.14 |
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| IUPAC Name | 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid |
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| SMILES | O=C(O)CNC(=O)C1=C(O)C2(CCOCC2)CN(Cc2ccc(C(F)(F)F)cc2)C1=O |
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| InChI | InChI=1S/C20H21F3N2O6/c21-20(22,23)13-3-1-12(2-4-13)10-25-11-19(5-7-31-8-6-19)16(28)15(18(25)30)17(29)24-9-14(26)27/h1-4,28H,5-11H2,(H,24,29)(H,26,27) |
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| InChIKey | XWASHSBVPOAFSJ-UHFFFAOYSA-N |
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| XLogP | 1.86 |
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| TPSA | 116.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 442.39 |
| LogP ≤ 5 | 1.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid (CID 118176831) is 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)C2(CCOCC2)CN(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid?
The InChIKey is XWASHSBVPOAFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O6/c21-20(22,23)13-3-1-12(2-4-13)10-25-11-19(5-7-31-8-6-19)16(28)15(18(25)30)17(29)24-9-14(26)27/h1-4,28H,5-11H2,(H,24,29)(H,26,27).
What are the key properties of 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid has a molecular weight of 442.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-2-azaspiro[5.5]undec-4-ene-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).