About 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid
7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10137601) has the molecular formula C21H28F3NO5
and a molecular weight of 431.45 g/mol. Its IUPAC name is 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid.
Molecular Properties
| Compound Name | 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid |
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| PubChem CID | 10137601 |
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| Molecular Formula | C21H28F3NO5 |
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| Molecular Weight | 431.45 g/mol |
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| Exact Mass | 431.19 |
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| IUPAC Name | 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid |
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| SMILES | CC1(C)C[C@H](/C=C/C(O)c2ccc(C(F)(F)F)o2)N(CCCCCCC(=O)O)C1=O |
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| InChI | InChI=1S/C21H28F3NO5/c1-20(2)13-14(25(19(20)29)12-6-4-3-5-7-18(27)28)8-9-15(26)16-10-11-17(30-16)21(22,23)24/h8-11,14-15,26H,3-7,12-13H2,1-2H3,(H,27,28)/b9-8+/t14-,15?/m0/s1 |
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| InChIKey | UGBHCMBKOSFIIW-PAOZUPDXSA-N |
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| XLogP | 4.55 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 431.45 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid (CID 10137601) is 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid is CC1(C)C[C@H](/C=C/C(O)c2ccc(C(F)(F)F)o2)N(CCCCCCC(=O)O)C1=O.
What is the InChIKey of 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is UGBHCMBKOSFIIW-PAOZUPDXSA-N. The full InChI is InChI=1S/C21H28F3NO5/c1-20(2)13-14(25(19(20)29)12-6-4-3-5-7-18(27)28)8-9-15(26)16-10-11-17(30-16)21(22,23)24/h8-11,14-15,26H,3-7,12-13H2,1-2H3,(H,27,28)/b9-8+/t14-,15?/m0/s1.
What are the key properties of 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 431.45 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10137601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).