About methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 15341626) has the molecular formula C26H29N3O7
and a molecular weight of 495.53 g/mol. Its IUPAC name is methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
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| PubChem CID | 15341626 |
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| Molecular Formula | C26H29N3O7 |
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| Molecular Weight | 495.53 g/mol |
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| Exact Mass | 495.20 |
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| IUPAC Name | methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
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| SMILES | COC(=O)C(Cc1ccc(OCC2CN(c3ccc(C#N)cc3)C(=O)O2)cc1)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H29N3O7/c1-26(2,3)36-24(31)28-22(23(30)33-4)13-17-7-11-20(12-8-17)34-16-21-15-29(25(32)35-21)19-9-5-18(14-27)6-10-19/h5-12,21-22H,13,15-16H2,1-4H3,(H,28,31) |
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| InChIKey | FCZCZEXRGRFASF-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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| TPSA | 127.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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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 | 495.53 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 15341626) is methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(OCC2CN(c3ccc(C#N)cc3)C(=O)O2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FCZCZEXRGRFASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-26(2,3)36-24(31)28-22(23(30)33-4)13-17-7-11-20(12-8-17)34-16-21-15-29(25(32)35-21)19-9-5-18(14-27)6-10-19/h5-12,21-22H,13,15-16H2,1-4H3,(H,28,31).
What are the key properties of methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 495.53 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 15341626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).