About methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate
methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate (PubChem CID 126689083) has the molecular formula C34H34FNO4
and a molecular weight of 539.65 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate |
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| PubChem CID | 126689083 |
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| Molecular Formula | C34H34FNO4 |
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| Molecular Weight | 539.65 g/mol |
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| Exact Mass | 539.25 |
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| IUPAC Name | methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate |
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| SMILES | COC(=O)C[C@H]1C[C@@H](c2ccccc2)CN1c1ccc(OCc2ccc(-c3cc(OC)ccc3F)cc2C)cc1 |
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| InChI | InChI=1S/C34H34FNO4/c1-23-17-25(32-20-31(38-2)15-16-33(32)35)9-10-26(23)22-40-30-13-11-28(12-14-30)36-21-27(24-7-5-4-6-8-24)18-29(36)19-34(37)39-3/h4-17,20,27,29H,18-19,21-22H2,1-3H3/t27-,29-/m1/s1 |
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| InChIKey | VXCZSMNEKBDCSC-XRKRLSELSA-N |
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| XLogP | 7.31 |
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| TPSA | 48.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 539.65 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate (CID 126689083) is methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate is COC(=O)C[C@H]1C[C@@H](c2ccccc2)CN1c1ccc(OCc2ccc(-c3cc(OC)ccc3F)cc2C)cc1.
What is the InChIKey of methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate?
The InChIKey is VXCZSMNEKBDCSC-XRKRLSELSA-N. The full InChI is InChI=1S/C34H34FNO4/c1-23-17-25(32-20-31(38-2)15-16-33(32)35)9-10-26(23)22-40-30-13-11-28(12-14-30)36-21-27(24-7-5-4-6-8-24)18-29(36)19-34(37)39-3/h4-17,20,27,29H,18-19,21-22H2,1-3H3/t27-,29-/m1/s1.
What are the key properties of methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate?
methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate has a molecular weight of 539.65 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 126689083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).