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

C11H16F3NO5S — CID 107776766

IUPACmethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO5S/c1-20-9(17)4-10(2-3-10)7-21(18,19)5-8(16)15-6-11(12,13)14/h2-7H2,1H3,(H,15,16)
InChIKeyBSEBDDLEJZAIMZ-UHFFFAOYSA-N
MW331.31 g/mol
LogP0.42
Rot. Bonds7

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

methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776766) has the molecular formula C11H16F3NO5S and a molecular weight of 331.31 g/mol. Its IUPAC name is methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate
PubChem CID107776766
Molecular FormulaC11H16F3NO5S
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC Namemethyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO5S/c1-20-9(17)4-10(2-3-10)7-21(18,19)5-8(16)15-6-11(12,13)14/h2-7H2,1H3,(H,15,16)
InChIKeyBSEBDDLEJZAIMZ-UHFFFAOYSA-N
XLogP0.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65442529
2-[1-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65442548
Methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylmethyl]cyclopropyl]acetate
CID 107777762
Methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate
CID 107778697
Methyl 2-[1-[[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylmethyl]cyclopropyl]acetate
CID 107778707
Methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000268
2-[1-[[2-(3-Methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65441730
2-[1-[[1-Oxo-1-(propylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65441736
2-[1-[[1-(Butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65441737
2-[1-[[1-(2-Methylpropylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65441944
2-[1-[[2-(Ethylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65442138
2-[1-[[1-(Ethylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65442525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate (CID 107776766) is methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)CC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate?
The InChIKey is BSEBDDLEJZAIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5S/c1-20-9(17)4-10(2-3-10)7-21(18,19)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]sulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate has a molecular weight of 331.31 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).