About 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid
4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid (PubChem CID 87844873) has the molecular formula C40H54N6O9
and a molecular weight of 762.91 g/mol. Its IUPAC name is 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid |
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| PubChem CID | 87844873 |
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| Molecular Formula | C40H54N6O9 |
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| Molecular Weight | 762.91 g/mol |
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| Exact Mass | 762.40 |
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| IUPAC Name | 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid |
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| SMILES | CC(C)(C)C1C(=O)N(C2CCN(C(=O)OC(=O)c3ccccc3)CC2)CCN1C(=O)O.CN1CCN(C2CCN(C(=O)O)C(Cc3ccccc3)C2)C(=O)C1 |
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| InChI | InChI=1S/C22H29N3O6.C18H25N3O3/c1-22(2,3)17-18(26)24(13-14-25(17)20(28)29)16-9-11-23(12-10-16)21(30)31-19(27)15-7-5-4-6-8-15;1-19-9-10-20(17(22)13-19)15-7-8-21(18(23)24)16(12-15)11-14-5-3-2-4-6-14/h4-8,16-17H,9-14H2,1-3H3,(H,28,29);2-6,15-16H,7-13H2,1H3,(H,23,24) |
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| InChIKey | KHIUIGADRFCQGC-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 171.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 762.91 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid (CID 87844873) is 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid is CC(C)(C)C1C(=O)N(C2CCN(C(=O)OC(=O)c3ccccc3)CC2)CCN1C(=O)O.CN1CCN(C2CCN(C(=O)O)C(Cc3ccccc3)C2)C(=O)C1.
What is the InChIKey of 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid?
The InChIKey is KHIUIGADRFCQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6.C18H25N3O3/c1-22(2,3)17-18(26)24(13-14-25(17)20(28)29)16-9-11-23(12-10-16)21(30)31-19(27)15-7-5-4-6-8-15;1-19-9-10-20(17(22)13-19)15-7-8-21(18(23)24)16(12-15)11-14-5-3-2-4-6-14/h4-8,16-17H,9-14H2,1-3H3,(H,28,29);2-6,15-16H,7-13H2,1H3,(H,23,24).
What are the key properties of 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid?
4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 762.91 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzoyloxycarbonylpiperidin-4-yl)-2-tert-butyl-3-oxopiperazine-1-carboxylic acid;2-benzyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87844873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).