About [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate
[(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate (PubChem CID 145259544) has the molecular formula C28H46N2O6
and a molecular weight of 506.68 g/mol. Its IUPAC name is [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate |
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| PubChem CID | 145259544 |
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| Molecular Formula | C28H46N2O6 |
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| Molecular Weight | 506.68 g/mol |
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| Exact Mass | 506.34 |
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| IUPAC Name | [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate |
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| SMILES | C=CCOC(=O)N(CC)CCCC1CN(C(=O)O[C@@H]2CCC(OC)C(C3(C)OC3CC=C(C)C)C2)C1 |
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| InChI | InChI=1S/C28H46N2O6/c1-7-16-34-26(31)29(8-2)15-9-10-21-18-30(19-21)27(32)35-22-12-13-24(33-6)23(17-22)28(5)25(36-28)14-11-20(3)4/h7,11,21-25H,1,8-10,12-19H2,2-6H3/t22-,23?,24?,25?,28?/m1/s1 |
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| InChIKey | MCIDYSPZSDANGB-JLDSVMTJSA-N |
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| XLogP | 5.18 |
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| TPSA | 80.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.68 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate?
The IUPAC name of [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate (CID 145259544) is [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate.
What is the SMILES notation for [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate?
The canonical SMILES for [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate is C=CCOC(=O)N(CC)CCCC1CN(C(=O)O[C@@H]2CCC(OC)C(C3(C)OC3CC=C(C)C)C2)C1.
What is the InChIKey of [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate?
The InChIKey is MCIDYSPZSDANGB-JLDSVMTJSA-N. The full InChI is InChI=1S/C28H46N2O6/c1-7-16-34-26(31)29(8-2)15-9-10-21-18-30(19-21)27(32)35-22-12-13-24(33-6)23(17-22)28(5)25(36-28)14-11-20(3)4/h7,11,21-25H,1,8-10,12-19H2,2-6H3/t22-,23?,24?,25?,28?/m1/s1.
What are the key properties of [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate?
[(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate has a molecular weight of 506.68 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate is sourced from PubChem (CID 145259544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).