About tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate
tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 25132253) has the molecular formula C33H44N4O2
and a molecular weight of 528.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate |
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| PubChem CID | 25132253 |
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| Molecular Formula | C33H44N4O2 |
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| Molecular Weight | 528.74 g/mol |
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| Exact Mass | 528.35 |
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| IUPAC Name | tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate |
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| SMILES | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 |
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| InChI | InChI=1S/C33H44N4O2/c1-24-34-29-12-8-9-13-30(29)37(24)28-22-26-14-15-27(23-28)36(26)21-18-33(25-10-6-5-7-11-25)16-19-35(20-17-33)31(38)39-32(2,3)4/h5-13,26-28H,14-23H2,1-4H3/t26-,27+,28? |
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| InChIKey | CWWCVNHXIZBXTP-FITHBNAOSA-N |
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| XLogP | 6.87 |
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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 | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.74 |
| LogP ≤ 5 | 6.87 |
| 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-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate (CID 25132253) is tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is CWWCVNHXIZBXTP-FITHBNAOSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-24-34-29-12-8-9-13-30(29)37(24)28-22-26-14-15-27(23-28)36(26)21-18-33(25-10-6-5-7-11-25)16-19-35(20-17-33)31(38)39-32(2,3)4/h5-13,26-28H,14-23H2,1-4H3/t26-,27+,28?.
What are the key properties of tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 528.74 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 25132253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).