About tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 90460961) has the molecular formula C29H50N4O4
and a molecular weight of 518.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate |
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| PubChem CID | 90460961 |
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| Molecular Formula | C29H50N4O4 |
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| Molecular Weight | 518.74 g/mol |
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| Exact Mass | 518.38 |
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| IUPAC Name | tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(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(C2CCCCO2)nc1C1CCC2(CC1)COC(C)(C)C2 |
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| InChI | InChI=1S/C29H50N4O4/c1-27(2,3)37-26(34)32(7)16-15-31(6)18-23-19-33(24-10-8-9-17-35-24)30-25(23)22-11-13-29(14-12-22)20-28(4,5)36-21-29/h19,22,24H,8-18,20-21H2,1-7H3 |
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| InChIKey | GKNQHFFDZNOXRZ-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 69.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.74 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 90460961) is tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1CCC2(CC1)COC(C)(C)C2.
What is the InChIKey of tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is GKNQHFFDZNOXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4O4/c1-27(2,3)37-26(34)32(7)16-15-31(6)18-23-19-33(24-10-8-9-17-35-24)30-25(23)22-11-13-29(14-12-22)20-28(4,5)36-21-29/h19,22,24H,8-18,20-21H2,1-7H3.
What are the key properties of tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 518.74 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 90460961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).