About tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate
tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate (PubChem CID 139798648) has the molecular formula C33H41N3O7
and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate |
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| PubChem CID | 139798648 |
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| Molecular Formula | C33H41N3O7 |
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| Molecular Weight | 591.71 g/mol |
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| Exact Mass | 591.29 |
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| IUPAC Name | tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate |
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| SMILES | CCOC(=O)CCC(=O)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(=O)OC)cc(-c2cccc(C#N)c2)c1 |
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| InChI | InChI=1S/C33H41N3O7/c1-6-42-30(38)11-10-29(37)36(17-14-23-12-15-35(16-13-23)32(40)43-33(2,3)4)28-20-26(19-27(21-28)31(39)41-5)25-9-7-8-24(18-25)22-34/h7-9,18-21,23H,6,10-17H2,1-5H3 |
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| InChIKey | FFCUCUPYXCPUSU-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 126.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.71 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| 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 tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate (CID 139798648) is tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate is CCOC(=O)CCC(=O)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(=O)OC)cc(-c2cccc(C#N)c2)c1.
What is the InChIKey of tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate?
The InChIKey is FFCUCUPYXCPUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-6-42-30(38)11-10-29(37)36(17-14-23-12-15-35(16-13-23)32(40)43-33(2,3)4)28-20-26(19-27(21-28)31(39)41-5)25-9-7-8-24(18-25)22-34/h7-9,18-21,23H,6,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139798648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).