About tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate
tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate (PubChem CID 67287195) has the molecular formula C30H40ClF3NO9PS
and a molecular weight of 714.14 g/mol. Its IUPAC name is tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate.
Molecular Properties
| Compound Name | tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate |
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| PubChem CID | 67287195 |
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| Molecular Formula | C30H40ClF3NO9PS |
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| Molecular Weight | 714.14 g/mol |
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| Exact Mass | 713.18 |
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| IUPAC Name | tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate |
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| SMILES | COP(=O)(OC)OCC(C)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC(=O)OC(C)(C)C)cc1Cl)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C30H40ClF3NO9PS/c1-27(2,3)43-25(36)35-29(7,18-41-45(38,39-8)40-9)15-14-19-10-12-21(17-22(19)31)46-24-16-20(30(32,33)34)11-13-23(24)42-26(37)44-28(4,5)6/h10-13,16-17H,14-15,18H2,1-9H3,(H,35,36) |
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| InChIKey | BDCIEACNTJNNSW-UHFFFAOYSA-N |
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| XLogP | 9.46 |
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| TPSA | 118.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 714.14 |
| LogP ≤ 5 | 9.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?
The IUPAC name of tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate (CID 67287195) is tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate is COP(=O)(OC)OCC(C)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC(=O)OC(C)(C)C)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?
The InChIKey is BDCIEACNTJNNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClF3NO9PS/c1-27(2,3)43-25(36)35-29(7,18-41-45(38,39-8)40-9)15-14-19-10-12-21(17-22(19)31)46-24-16-20(30(32,33)34)11-13-23(24)42-26(37)44-28(4,5)6/h10-13,16-17H,14-15,18H2,1-9H3,(H,35,36).
What are the key properties of tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?
tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate has a molecular weight of 714.14 g/mol, XLogP of 9.46, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[3-chloro-4-[4-dimethoxyphosphoryloxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 67287195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).