ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H25F2NO7S — CID 58349842

IUPACethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(F)(F)C(CNC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25F2NO7S/c1-6-26-15(22)18(19,20)14(11-21-16(23)27-17(3,4)5)28-29(24,25)13-9-7-12(2)8-10-13/h7-10,14H,6,11H2,1-5H3,(H,21,23)
InChIKeyASZWSJCHVVBHNN-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.79
Rot. Bonds8

About ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 58349842) has the molecular formula C18H25F2NO7S and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID58349842
Molecular FormulaC18H25F2NO7S
Molecular Weight437.46 g/mol
Exact Mass437.13
IUPAC Nameethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(F)(F)C(CNC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25F2NO7S/c1-6-26-15(22)18(19,20)14(11-21-16(23)27-17(3,4)5)28-29(24,25)13-9-7-12(2)8-10-13/h7-10,14H,6,11H2,1-5H3,(H,21,23)
InChIKeyASZWSJCHVVBHNN-UHFFFAOYSA-N
XLogP2.79
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 58349842) is ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)C(F)(F)C(CNC(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ASZWSJCHVVBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO7S/c1-6-26-15(22)18(19,20)14(11-21-16(23)27-17(3,4)5)28-29(24,25)13-9-7-12(2)8-10-13/h7-10,14H,6,11H2,1-5H3,(H,21,23).
What are the key properties of ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 437.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 58349842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).