About tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea
tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea (PubChem CID 158136168) has the molecular formula C31H46N6O6
and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea.
Molecular Properties
| Compound Name | tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea |
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| PubChem CID | 158136168 |
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| Molecular Formula | C31H46N6O6 |
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| Molecular Weight | 598.75 g/mol |
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| Exact Mass | 598.35 |
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| IUPAC Name | tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea |
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| SMILES | CC(C)(C)OC(=O)N1CCC(N)CC1.COc1ccc(N=C=O)cc1.COc1ccc(NC(=O)NC2CCNCC2)cc1 |
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| InChI | InChI=1S/C13H19N3O2.C10H20N2O2.C8H7NO2/c1-18-12-4-2-10(3-5-12)15-13(17)16-11-6-8-14-9-7-11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-11-8-4-2-7(3-5-8)9-6-10/h2-5,11,14H,6-9H2,1H3,(H2,15,16,17);8H,4-7,11H2,1-3H3;2-5H,1H3 |
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| InChIKey | FTJKPUUZOWNUJN-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 156.61 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 598.75 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea (CID 158136168) is tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea.
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea is CC(C)(C)OC(=O)N1CCC(N)CC1.COc1ccc(N=C=O)cc1.COc1ccc(NC(=O)NC2CCNCC2)cc1.
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea?
The InChIKey is FTJKPUUZOWNUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.C10H20N2O2.C8H7NO2/c1-18-12-4-2-10(3-5-12)15-13(17)16-11-6-8-14-9-7-11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-11-8-4-2-7(3-5-8)9-6-10/h2-5,11,14H,6-9H2,1H3,(H2,15,16,17);8H,4-7,11H2,1-3H3;2-5H,1H3.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea?
tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea has a molecular weight of 598.75 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea is sourced from PubChem (CID 158136168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).