methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate

C20H24F3NO6S — CID 118434400

IUPACmethyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C1CC1
InChIInChI=1S/C20H24F3NO6S/c1-19(31(27,28)14-5-3-4-13(10-14)20(21,22)23)8-9-30-15(11-19)17(25)24-16(12-6-7-12)18(26)29-2/h3-5,10,12,15-16H,6-9,11H2,1-2H3,(H,24,25)
InChIKeyREFVLBWETNWHOR-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.48
Rot. Bonds6

About methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate

methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate (PubChem CID 118434400) has the molecular formula C20H24F3NO6S and a molecular weight of 463.47 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate
PubChem CID118434400
Molecular FormulaC20H24F3NO6S
Molecular Weight463.47 g/mol
Exact Mass463.13
IUPAC Namemethyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C1CC1
InChIInChI=1S/C20H24F3NO6S/c1-19(31(27,28)14-5-3-4-13(10-14)20(21,22)23)8-9-30-15(11-19)17(25)24-16(12-6-7-12)18(26)29-2/h3-5,10,12,15-16H,6-9,11H2,1-2H3,(H,24,25)
InChIKeyREFVLBWETNWHOR-UHFFFAOYSA-N
XLogP2.48
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate (CID 118434400) is methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate is COC(=O)C(NC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate?
The InChIKey is REFVLBWETNWHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO6S/c1-19(31(27,28)14-5-3-4-13(10-14)20(21,22)23)8-9-30-15(11-19)17(25)24-16(12-6-7-12)18(26)29-2/h3-5,10,12,15-16H,6-9,11H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate?
methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate has a molecular weight of 463.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetate is sourced from PubChem (CID 118434400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).