About tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate (PubChem CID 159134900) has the molecular formula C52H64N2O6
and a molecular weight of 813.09 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate.
Molecular Properties
| Compound Name | tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate |
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| PubChem CID | 159134900 |
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| Molecular Formula | C52H64N2O6 |
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| Molecular Weight | 813.09 g/mol |
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| Exact Mass | 812.48 |
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| IUPAC Name | tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate |
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| SMILES | CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(=O)C2.CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(O)C2 |
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| InChI | InChI=1S/C26H33NO3.C26H31NO3/c2*1-24(2,3)30-23(29)27(19-20-10-6-4-7-11-20)25-14-16-26(17-15-25,22(28)18-25)21-12-8-5-9-13-21/h4-13,22,28H,14-19H2,1-3H3;4-13H,14-19H2,1-3H3 |
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| InChIKey | KHJCXOOBIOEVPJ-UHFFFAOYSA-N |
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| XLogP | 11.09 |
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| TPSA | 96.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 813.09 |
| LogP ≤ 5 | 11.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate (CID 159134900) is tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(=O)C2.CC(C)(C)OC(=O)N(Cc1ccccc1)C12CCC(c3ccccc3)(CC1)C(O)C2.
What is the InChIKey of tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The InChIKey is KHJCXOOBIOEVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3.C26H31NO3/c2*1-24(2,3)30-23(29)27(19-20-10-6-4-7-11-20)25-14-16-26(17-15-25,22(28)18-25)21-12-8-5-9-13-21/h4-13,22,28H,14-19H2,1-3H3;4-13H,14-19H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate has a molecular weight of 813.09 g/mol, XLogP of 11.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate is sourced from PubChem (CID 159134900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).