About tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118421670) has the molecular formula C27H42N2O3
and a molecular weight of 442.64 g/mol. Its IUPAC name is tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| PubChem CID | 118421670 |
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| Molecular Formula | C27H42N2O3 |
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| Molecular Weight | 442.64 g/mol |
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| Exact Mass | 442.32 |
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| IUPAC Name | tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| SMILES | CC1CCCCC1c1noc(C2CC2)c1CCC1CC2CC[C@@H](C1)N2C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H42N2O3/c1-17-7-5-6-8-22(17)24-23(25(32-28-24)19-10-11-19)14-9-18-15-20-12-13-21(16-18)29(20)26(30)31-27(2,3)4/h17-22H,5-16H2,1-4H3/t17?,18?,20-,21?,22?/m0/s1 |
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| InChIKey | MSGOLVDMDACUEV-PEBVAMOGSA-N |
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| XLogP | 6.96 |
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| TPSA | 55.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.64 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 118421670) is tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1CCCCC1c1noc(C2CC2)c1CCC1CC2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MSGOLVDMDACUEV-PEBVAMOGSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-17-7-5-6-8-22(17)24-23(25(32-28-24)19-10-11-19)14-9-18-15-20-12-13-21(16-18)29(20)26(30)31-27(2,3)4/h17-22H,5-16H2,1-4H3/t17?,18?,20-,21?,22?/m0/s1.
What are the key properties of tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 442.64 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-[2-[5-cyclopropyl-3-(2-methylcyclohexyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118421670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).