About tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate
tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 25131899) has the molecular formula C34H46N4O2
and a molecular weight of 542.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate |
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| PubChem CID | 25131899 |
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| Molecular Formula | C34H46N4O2 |
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| Molecular Weight | 542.77 g/mol |
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| Exact Mass | 542.36 |
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| IUPAC Name | tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate |
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| SMILES | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 |
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| InChI | InChI=1S/C34H46N4O2/c1-25-35-30-13-8-9-14-31(30)38(25)29-23-27-15-16-28(24-29)37(27)20-10-17-34(26-11-6-5-7-12-26)18-21-36(22-19-34)32(39)40-33(2,3)4/h5-9,11-14,27-29H,10,15-24H2,1-4H3/t27-,28+,29? |
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| InChIKey | WFKINWNQILYNCH-ULJKERAFSA-N |
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| XLogP | 7.26 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.77 |
| LogP ≤ 5 | 7.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate (CID 25131899) is tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is WFKINWNQILYNCH-ULJKERAFSA-N. The full InChI is InChI=1S/C34H46N4O2/c1-25-35-30-13-8-9-14-31(30)38(25)29-23-27-15-16-28(24-29)37(27)20-10-17-34(26-11-6-5-7-12-26)18-21-36(22-19-34)32(39)40-33(2,3)4/h5-9,11-14,27-29H,10,15-24H2,1-4H3/t27-,28+,29?.
What are the key properties of tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 542.77 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 25131899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).