methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate

C11H16F3NO4S — CID 107777762

IUPACmethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO4S/c1-19-9(17)4-10(2-3-10)7-20(18)5-8(16)15-6-11(12,13)14/h2-7H2,1H3,(H,15,16)
InChIKeyUKFFPNWAEQZJHL-UHFFFAOYSA-N
MW315.31 g/mol
LogP0.76
Rot. Bonds7

About methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate (PubChem CID 107777762) has the molecular formula C11H16F3NO4S and a molecular weight of 315.31 g/mol. Its IUPAC name is methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate
PubChem CID107777762
Molecular FormulaC11H16F3NO4S
Molecular Weight315.31 g/mol
Exact Mass315.08
IUPAC Namemethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO4S/c1-19-9(17)4-10(2-3-10)7-20(18)5-8(16)15-6-11(12,13)14/h2-7H2,1H3,(H,15,16)
InChIKeyUKFFPNWAEQZJHL-UHFFFAOYSA-N
XLogP0.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate (CID 107777762) is methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)CC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate?
The InChIKey is UKFFPNWAEQZJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4S/c1-19-9(17)4-10(2-3-10)7-20(18)5-8(16)15-6-11(12,13)14/h2-7H2,1H3,(H,15,16).
What are the key properties of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate has a molecular weight of 315.31 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).