About tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (PubChem CID 129279826) has the molecular formula C31H43N3O4
and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate |
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| PubChem CID | 129279826 |
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| Molecular Formula | C31H43N3O4 |
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| Molecular Weight | 521.70 g/mol |
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| Exact Mass | 521.33 |
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| IUPAC Name | tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N(C1CCN(CCOc2ccc(N3CCOCC3)cc2)CC1)[C@@H]1C[C@H]1c1ccccc1 |
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| InChI | InChI=1S/C31H43N3O4/c1-31(2,3)38-30(35)34(29-23-28(29)24-7-5-4-6-8-24)26-13-15-32(16-14-26)17-22-37-27-11-9-25(10-12-27)33-18-20-36-21-19-33/h4-12,26,28-29H,13-23H2,1-3H3/t28-,29+/m0/s1 |
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| InChIKey | ZYWNVCMVWVMBEO-URLMMPGGSA-N |
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| XLogP | 5.16 |
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| TPSA | 54.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.70 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (CID 129279826) is tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is CC(C)(C)OC(=O)N(C1CCN(CCOc2ccc(N3CCOCC3)cc2)CC1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The InChIKey is ZYWNVCMVWVMBEO-URLMMPGGSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-31(2,3)38-30(35)34(29-23-28(29)24-7-5-4-6-8-24)26-13-15-32(16-14-26)17-22-37-27-11-9-25(10-12-27)33-18-20-36-21-19-33/h4-12,26,28-29H,13-23H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 129279826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).