About tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 175992071) has the molecular formula C28H33FN6O4
and a molecular weight of 536.61 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate |
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| PubChem CID | 175992071 |
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| Molecular Formula | C28H33FN6O4 |
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| Molecular Weight | 536.61 g/mol |
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| Exact Mass | 536.25 |
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| IUPAC Name | tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])[C@@H](F)C1 |
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| InChI | InChI=1S/C28H33FN6O4/c1-28(2,3)39-27(36)33-15-14-23(22(29)18-33)32-25-24(35(37)38)26(31-19-30-25)34(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-13,19,22-23H,14-18H2,1-3H3,(H,30,31,32)/t22-,23+/m0/s1 |
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| InChIKey | NFSWWQYXCFQLIX-XZOQPEGZSA-N |
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| XLogP | 5.35 |
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| TPSA | 113.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.61 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 175992071) is tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is NFSWWQYXCFQLIX-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-28(2,3)39-27(36)33-15-14-23(22(29)18-33)32-25-24(35(37)38)26(31-19-30-25)34(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-13,19,22-23H,14-18H2,1-3H3,(H,30,31,32)/t22-,23+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175992071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).