About [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate
[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate (PubChem CID 118981129) has the molecular formula C28H41NO4
and a molecular weight of 455.64 g/mol. Its IUPAC name is [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate |
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| PubChem CID | 118981129 |
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| Molecular Formula | C28H41NO4 |
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| Molecular Weight | 455.64 g/mol |
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| Exact Mass | 455.30 |
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| IUPAC Name | [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)CCCc1cccc(OC(=O)C2([C@@H]3CN4CCC3CC4)CCCCC2)c1 |
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| InChI | InChI=1S/C28H41NO4/c1-27(2,3)33-25(30)12-8-10-21-9-7-11-23(19-21)32-26(31)28(15-5-4-6-16-28)24-20-29-17-13-22(24)14-18-29/h7,9,11,19,22,24H,4-6,8,10,12-18,20H2,1-3H3/t24-/m1/s1 |
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| InChIKey | WXTOIEMHOKNTKP-XMMPIXPASA-N |
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| XLogP | 5.55 |
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| TPSA | 55.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 455.64 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate (CID 118981129) is [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)CCCc1cccc(OC(=O)C2([C@@H]3CN4CCC3CC4)CCCCC2)c1.
What is the InChIKey of [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate?
The InChIKey is WXTOIEMHOKNTKP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41NO4/c1-27(2,3)33-25(30)12-8-10-21-9-7-11-23(19-21)32-26(31)28(15-5-4-6-16-28)24-20-29-17-13-22(24)14-18-29/h7,9,11,19,22,24H,4-6,8,10,12-18,20H2,1-3H3/t24-/m1/s1.
What are the key properties of [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate?
[3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate has a molecular weight of 455.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]phenyl] 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118981129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).