About tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 90460335) has the molecular formula C26H44N4O5
and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate |
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| PubChem CID | 90460335 |
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| Molecular Formula | C26H44N4O5 |
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| Molecular Weight | 492.66 g/mol |
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| Exact Mass | 492.33 |
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| IUPAC Name | tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate |
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| SMILES | CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1C1CCC2(CC1)OCCO2 |
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| InChI | InChI=1S/C26H44N4O5/c1-25(2,3)35-24(31)29(5)14-13-28(4)18-21-19-30(22-8-6-7-15-32-22)27-23(21)20-9-11-26(12-10-20)33-16-17-34-26/h19-20,22H,6-18H2,1-5H3/t22-/m1/s1 |
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| InChIKey | FBVRXCWTFUXFMZ-JOCHJYFZSA-N |
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| XLogP | 4.28 |
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| TPSA | 78.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 492.66 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 90460335) is tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1C1CCC2(CC1)OCCO2.
What is the InChIKey of tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is FBVRXCWTFUXFMZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H44N4O5/c1-25(2,3)35-24(31)29(5)14-13-28(4)18-21-19-30(22-8-6-7-15-32-22)27-23(21)20-9-11-26(12-10-20)33-16-17-34-26/h19-20,22H,6-18H2,1-5H3/t22-/m1/s1.
What are the key properties of tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 492.66 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 90460335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).