About cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate (PubChem CID 135062879) has the molecular formula C23H37FN2O8
and a molecular weight of 488.55 g/mol. Its IUPAC name is cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate |
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| PubChem CID | 135062879 |
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| Molecular Formula | C23H37FN2O8 |
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| Molecular Weight | 488.55 g/mol |
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| Exact Mass | 488.25 |
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| IUPAC Name | cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@]1(C(=O)OC(C)(C)C)C[C@]1(F)C(=O)N1CCOCC1 |
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| InChI | InChI=1S/C23H37FN2O8/c1-19(2,3)32-16(28)23(14-22(23,24)15(27)25-10-12-31-13-11-25)26(17(29)33-20(4,5)6)18(30)34-21(7,8)9/h10-14H2,1-9H3/t22-,23+/m0/s1 |
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| InChIKey | WDFJNOJXOKYTPL-XZOQPEGZSA-N |
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| XLogP | 3.21 |
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| TPSA | 111.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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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 | 488.55 |
| LogP ≤ 5 | 3.21 |
| 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 cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate (CID 135062879) is cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@]1(C(=O)OC(C)(C)C)C[C@]1(F)C(=O)N1CCOCC1.
What is the InChIKey of cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is WDFJNOJXOKYTPL-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H37FN2O8/c1-19(2,3)32-16(28)23(14-22(23,24)15(27)25-10-12-31-13-11-25)26(17(29)33-20(4,5)6)18(30)34-21(7,8)9/h10-14H2,1-9H3/t22-,23+/m0/s1.
What are the key properties of cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate?
cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 135062879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).