About tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 157480250) has the molecular formula C28H42N8O6
and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate |
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| PubChem CID | 157480250 |
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| Molecular Formula | C28H42N8O6 |
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| Molecular Weight | 586.69 g/mol |
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| Exact Mass | 586.32 |
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| IUPAC Name | tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 |
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| InChI | InChI=1S/C14H20N4O4.C14H22N4O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,15H2,1-3H3 |
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| InChIKey | BWBRODSRERRDKH-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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| TPSA | 160.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.69 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'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 tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 157480250) is tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is BWBRODSRERRDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C14H22N4O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,15H2,1-3H3.
What are the key properties of tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 157480250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).