About tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate
tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 68505117) has the molecular formula C38H48N2O8
and a molecular weight of 660.81 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate |
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| PubChem CID | 68505117 |
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| Molecular Formula | C38H48N2O8 |
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| Molecular Weight | 660.81 g/mol |
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| Exact Mass | 660.34 |
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| IUPAC Name | tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate |
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| SMILES | COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCOc4ccccc4)cc3)cc21 |
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| InChI | InChI=1S/C38H48N2O8/c1-38(2,3)48-37(42)39-20-18-32(29-13-15-31(16-14-29)45-23-9-22-44-30-10-6-5-7-11-30)35(25-39)46-26-28-12-17-34-33(24-28)40(19-8-21-43-4)36(41)27-47-34/h5-7,10-17,24,32,35H,8-9,18-23,25-27H2,1-4H3 |
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| InChIKey | RPQBYVDBOMPHLG-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 96.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 660.81 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate (CID 68505117) is tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCOc4ccccc4)cc3)cc21.
What is the InChIKey of tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is RPQBYVDBOMPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O8/c1-38(2,3)48-37(42)39-20-18-32(29-13-15-31(16-14-29)45-23-9-22-44-30-10-6-5-7-11-30)35(25-39)46-26-28-12-17-34-33(24-28)40(19-8-21-43-4)36(41)27-47-34/h5-7,10-17,24,32,35H,8-9,18-23,25-27H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 660.81 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68505117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).