About [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane
[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane (PubChem CID 68513505) has the molecular formula C37H49ClN2O6
and a molecular weight of 653.26 g/mol. Its IUPAC name is [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane.
Molecular Properties
| Compound Name | [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane |
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| PubChem CID | 68513505 |
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| Molecular Formula | C37H49ClN2O6 |
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| Molecular Weight | 653.26 g/mol |
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| Exact Mass | 652.33 |
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| IUPAC Name | [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane |
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| SMILES | CC(=O)OC1C(OC2C(c3ccccc3)C(OC3CC4CCC(C3OC(C)=O)N4C)C2c2ccccc2)CC2CCC1N2C.CCl |
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| InChI | InChI=1S/C36H46N2O6.CH3Cl/c1-21(39)41-33-27-17-15-25(37(27)3)19-29(33)43-35-31(23-11-7-5-8-12-23)36(32(35)24-13-9-6-10-14-24)44-30-20-26-16-18-28(38(26)4)34(30)42-22(2)40;1-2/h5-14,25-36H,15-20H2,1-4H3;1H3 |
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| InChIKey | PBACTAVCTGQLPR-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 77.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 653.26 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane?
The IUPAC name of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane (CID 68513505) is [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane.
What is the SMILES notation for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane?
The canonical SMILES for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane is CC(=O)OC1C(OC2C(c3ccccc3)C(OC3CC4CCC(C3OC(C)=O)N4C)C2c2ccccc2)CC2CCC1N2C.CCl.
What is the InChIKey of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane?
The InChIKey is PBACTAVCTGQLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6.CH3Cl/c1-21(39)41-33-27-17-15-25(37(27)3)19-29(33)43-35-31(23-11-7-5-8-12-23)36(32(35)24-13-9-6-10-14-24)44-30-20-26-16-18-28(38(26)4)34(30)42-22(2)40;1-2/h5-14,25-36H,15-20H2,1-4H3;1H3.
What are the key properties of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane?
[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane has a molecular weight of 653.26 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;chloromethane is sourced from PubChem (CID 68513505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).