methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate

C16H22F8INO8S — CID 162580268

IUPACmethyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate
SMILESCOC(=O)[C@H](NC(O)OC(C)(C)C)C1CC(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1
InChIInChI=1S/C16H22F8INO8S/c1-12(2,3)32-11(28)26-9(10(27)31-4)7-5-8(6-7)33-35(29,30)16(23,24)15(21,22)34-14(19,20)13(17,18)25/h7-9,11,26,28H,5-6H2,1-4H3/t7?,8?,9-,11?/m1/s1
InChIKeyYGGYVBNNCZNADR-CHNYNBFLSA-N
MW667.31 g/mol
LogP3.16
Rot. Bonds12

About methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate

methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate (PubChem CID 162580268) has the molecular formula C16H22F8INO8S and a molecular weight of 667.31 g/mol. Its IUPAC name is methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate
PubChem CID162580268
Molecular FormulaC16H22F8INO8S
Molecular Weight667.31 g/mol
Exact Mass667.00
IUPAC Namemethyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate
SMILESCOC(=O)[C@H](NC(O)OC(C)(C)C)C1CC(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1
InChIInChI=1S/C16H22F8INO8S/c1-12(2,3)32-11(28)26-9(10(27)31-4)7-5-8(6-7)33-35(29,30)16(23,24)15(21,22)34-14(19,20)13(17,18)25/h7-9,11,26,28H,5-6H2,1-4H3/t7?,8?,9-,11?/m1/s1
InChIKeyYGGYVBNNCZNADR-CHNYNBFLSA-N
XLogP3.16
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate?
The IUPAC name of methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate (CID 162580268) is methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate.
What is the SMILES notation for methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate?
The canonical SMILES for methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate is COC(=O)[C@H](NC(O)OC(C)(C)C)C1CC(OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C1.
What is the InChIKey of methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate?
The InChIKey is YGGYVBNNCZNADR-CHNYNBFLSA-N. The full InChI is InChI=1S/C16H22F8INO8S/c1-12(2,3)32-11(28)26-9(10(27)31-4)7-5-8(6-7)33-35(29,30)16(23,24)15(21,22)34-14(19,20)13(17,18)25/h7-9,11,26,28H,5-6H2,1-4H3/t7?,8?,9-,11?/m1/s1.
What are the key properties of methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate?
methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate has a molecular weight of 667.31 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2-[3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutyl]acetate is sourced from PubChem (CID 162580268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).