methyl 3-hydroxy-1-(methylamino)cyclobutane-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

C22H31F8IN2O11S — CID 159981807

About methyl 3-hydroxy-1-(methylamino)cyclobutane-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

methyl 3-hydroxy-1-(methylamino)cyclobutane-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 159981807) has the molecular formula C22H31F8IN2O11S and a molecular weight of 810.45 g/mol. Its IUPAC name is methyl 3-hydroxy-1-(methylamino)cyclobutane-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.

Molecular Properties

• Compound Name: methyl 3-hydroxy-1-(methylamino)cyclobutane-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: 159981807
• Molecular Formula: C22H31F8IN2O11S
• Molecular Weight: 810.45 g/mol
• Exact Mass: 810.06
• IUPAC Name: methyl 3-hydroxy-1-(methylamino)cyclobutane-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
• SMILES: CNC1(C(=O)OC)CC(O)C1.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
• InChI: InChI=1S/C15H18F8INO8S.C7H13NO3/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;1-8-7(6(10)11-2)3-5(9)4-7/h7H,5-6H2,1-4H3,(H,25,27);5,8-9H,3-4H2,1-2H3
• InChIKey: OFWDHSNTYJZPEW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 175.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-1-(methylamino)cyclobutane-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?

The IUPAC name of methyl 3-hydroxy-1-(methylamino)cyclobutane-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 (CID 159981807) is methyl 3-hydroxy-1-(methylamino)cyclobutane-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.

What is the SMILES notation for methyl 3-hydroxy-1-(methylamino)cyclobutane-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?

The canonical SMILES for methyl 3-hydroxy-1-(methylamino)cyclobutane-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 is CNC1(C(=O)OC)CC(O)C1.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 3-hydroxy-1-(methylamino)cyclobutane-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?

The InChIKey is OFWDHSNTYJZPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F8INO8S.C7H13NO3/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;1-8-7(6(10)11-2)3-5(9)4-7/h7H,5-6H2,1-4H3,(H,25,27);5,8-9H,3-4H2,1-2H3.

What are the key properties of methyl 3-hydroxy-1-(methylamino)cyclobutane-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?

methyl 3-hydroxy-1-(methylamino)cyclobutane-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 810.45 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-hydroxy-1-(methylamino)cyclobutane-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 is sourced from PubChem (CID 159981807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).