methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate

C15H18F8INO8S — CID 58601836

IUPACmethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1
InChIInChI=1S/C15H18F8INO8S/c1-10(2,3)31-9(27)25-11(8(26)30-4)5-7(6-11)32-34(28,29)15(22,23)14(20,21)33-13(18,19)12(16,17)24/h7H,5-6H2,1-4H3,(H,25,27)
InChIKeyDDDAJQHDEFYVAK-UHFFFAOYSA-N
MW651.26 g/mol
LogP3.75
Rot. Bonds9

About methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate (PubChem CID 58601836) has the molecular formula C15H18F8INO8S and a molecular weight of 651.26 g/mol. Its IUPAC name is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate
PubChem CID58601836
Molecular FormulaC15H18F8INO8S
Molecular Weight651.26 g/mol
Exact Mass650.97
IUPAC Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1
InChIInChI=1S/C15H18F8INO8S/c1-10(2,3)31-9(27)25-11(8(26)30-4)5-7(6-11)32-34(28,29)15(22,23)14(20,21)33-13(18,19)12(16,17)24/h7H,5-6H2,1-4H3,(H,25,27)
InChIKeyDDDAJQHDEFYVAK-UHFFFAOYSA-N
XLogP3.75
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate (CID 58601836) is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1.
What is the InChIKey of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate?
The InChIKey is DDDAJQHDEFYVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F8INO8S/c1-10(2,3)31-9(27)25-11(8(26)30-4)5-7(6-11)32-34(28,29)15(22,23)14(20,21)33-13(18,19)12(16,17)24/h7H,5-6H2,1-4H3,(H,25,27).
What are the key properties of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate?
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate has a molecular weight of 651.26 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate is sourced from PubChem (CID 58601836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).