About methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate
methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 71202585) has the molecular formula C27H36FN3O6
and a molecular weight of 517.60 g/mol. Its IUPAC name is methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate |
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| PubChem CID | 71202585 |
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| Molecular Formula | C27H36FN3O6 |
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| Molecular Weight | 517.60 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate |
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| SMILES | COC(=O)C1(c2cn(-c3ccc(F)cc3)cn2)CC1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H36FN3O6/c1-25(2,3)36-23(33)31(24(34)37-26(4,5)6)14-8-9-18-15-27(18,22(32)35-7)21-16-30(17-29-21)20-12-10-19(28)11-13-20/h10-13,16-18H,8-9,14-15H2,1-7H3 |
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| InChIKey | MBMPZGJMHDYWBV-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 99.96 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.60 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate (CID 71202585) is methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2cn(-c3ccc(F)cc3)cn2)CC1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is MBMPZGJMHDYWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O6/c1-25(2,3)36-23(33)31(24(34)37-26(4,5)6)14-8-9-18-15-27(18,22(32)35-7)21-16-30(17-29-21)20-12-10-19(28)11-13-20/h10-13,16-18H,8-9,14-15H2,1-7H3.
What are the key properties of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate?
methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71202585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).