About methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate
methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 140623027) has the molecular formula C23H40FN5O3
and a molecular weight of 453.60 g/mol. Its IUPAC name is methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate |
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| PubChem CID | 140623027 |
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| Molecular Formula | C23H40FN5O3 |
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| Molecular Weight | 453.60 g/mol |
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| Exact Mass | 453.31 |
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| IUPAC Name | methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate |
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| SMILES | COC(=O)C1CCCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)C1 |
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| InChI | InChI=1S/C23H40FN5O3/c1-23(2,3)27-22(26-20(30)15-6-5-7-16(12-15)21(31)32-4)25-19-13-18(28-29-19)14-8-10-17(24)11-9-14/h14-19,28-29H,5-13H2,1-4H3,(H2,25,26,27,30) |
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| InChIKey | YSVUKHMSRFBFBD-UHFFFAOYSA-N |
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| XLogP | 2.55 |
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| TPSA | 103.85 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 453.60 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate (CID 140623027) is methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)C1.
What is the InChIKey of methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is YSVUKHMSRFBFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40FN5O3/c1-23(2,3)27-22(26-20(30)15-6-5-7-16(12-15)21(31)32-4)25-19-13-18(28-29-19)14-8-10-17(24)11-9-14/h14-19,28-29H,5-13H2,1-4H3,(H2,25,26,27,30).
What are the key properties of methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate?
methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 453.60 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140623027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).