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

C11H16F3NO3S — CID 114000268

IUPACmethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO3S/c1-18-9(17)4-10(2-3-10)7-19-5-8(16)15-6-11(12,13)14/h2-7H2,1H3,(H,15,16)
InChIKeyJXSKNQYQSCVBCA-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.74
Rot. Bonds7

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

methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000268) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000268
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO3S/c1-18-9(17)4-10(2-3-10)7-19-5-8(16)15-6-11(12,13)14/h2-7H2,1H3,(H,15,16)
InChIKeyJXSKNQYQSCVBCA-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.74
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]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate (CID 114000268) is methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is JXSKNQYQSCVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c1-18-9(17)4-10(2-3-10)7-19-5-8(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]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 299.31 g/mol, XLogP of 1.74, 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]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).