methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate

C13H15F2NO5S — CID 96537791

IUPACmethyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)c2sc(C)cc2OC(F)F)CCOC1
InChIInChI=1S/C13H15F2NO5S/c1-7-5-8(21-12(14)15)9(22-7)10(17)16-13(11(18)19-2)3-4-20-6-13/h5,12H,3-4,6H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyMZKQCJRSDIODBR-CYBMUJFWSA-N
MW335.33 g/mol
LogP1.72
Rot. Bonds5

About methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate

methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate (PubChem CID 96537791) has the molecular formula C13H15F2NO5S and a molecular weight of 335.33 g/mol. Its IUPAC name is methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate
PubChem CID96537791
Molecular FormulaC13H15F2NO5S
Molecular Weight335.33 g/mol
Exact Mass335.06
IUPAC Namemethyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)c2sc(C)cc2OC(F)F)CCOC1
InChIInChI=1S/C13H15F2NO5S/c1-7-5-8(21-12(14)15)9(22-7)10(17)16-13(11(18)19-2)3-4-20-6-13/h5,12H,3-4,6H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyMZKQCJRSDIODBR-CYBMUJFWSA-N
XLogP1.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate?
The IUPAC name of methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate (CID 96537791) is methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate.
What is the SMILES notation for methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate?
The canonical SMILES for methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate is COC(=O)[C@@]1(NC(=O)c2sc(C)cc2OC(F)F)CCOC1.
What is the InChIKey of methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate?
The InChIKey is MZKQCJRSDIODBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c1-7-5-8(21-12(14)15)9(22-7)10(17)16-13(11(18)19-2)3-4-20-6-13/h5,12H,3-4,6H2,1-2H3,(H,16,17)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate?
methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]amino]oxolane-3-carboxylate is sourced from PubChem (CID 96537791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).