About dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate
dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate (PubChem CID 67760003) has the molecular formula C22H30ClN3O8
and a molecular weight of 499.95 g/mol. Its IUPAC name is dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate.
Molecular Properties
| Compound Name | dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate |
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| PubChem CID | 67760003 |
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| Molecular Formula | C22H30ClN3O8 |
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| Molecular Weight | 499.95 g/mol |
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| Exact Mass | 499.17 |
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| IUPAC Name | dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate |
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| SMILES | COC(=O)C(C(=O)OC)c1cc(C(CN2CCNCC2)C(=O)OC(C)(C)C)c(Cl)cc1[N+](=O)[O-] |
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| InChI | InChI=1S/C22H30ClN3O8/c1-22(2,3)34-19(27)15(12-25-8-6-24-7-9-25)13-10-14(17(26(30)31)11-16(13)23)18(20(28)32-4)21(29)33-5/h10-11,15,18,24H,6-9,12H2,1-5H3 |
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| InChIKey | NCMFETBGIPYMPU-UHFFFAOYSA-N |
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| XLogP | 2.01 |
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| TPSA | 137.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 499.95 |
| LogP ≤ 5 | 2.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate?
The IUPAC name of dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate (CID 67760003) is dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate?
The canonical SMILES for dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate is COC(=O)C(C(=O)OC)c1cc(C(CN2CCNCC2)C(=O)OC(C)(C)C)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate?
The InChIKey is NCMFETBGIPYMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O8/c1-22(2,3)34-19(27)15(12-25-8-6-24-7-9-25)13-10-14(17(26(30)31)11-16(13)23)18(20(28)32-4)21(29)33-5/h10-11,15,18,24H,6-9,12H2,1-5H3.
What are the key properties of dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate?
dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate has a molecular weight of 499.95 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate is sourced from PubChem (CID 67760003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).