(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate

C11H16F3NO6S — CID 155170717

IUPAC(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate
SMILESCCC1(COC(=O)CCC(=O)NS(=O)(=O)C(F)(F)F)COC1
InChIInChI=1S/C11H16F3NO6S/c1-2-10(5-20-6-10)7-21-9(17)4-3-8(16)15-22(18,19)11(12,13)14/h2-7H2,1H3,(H,15,16)
InChIKeySKWUIMRIUGJHIT-UHFFFAOYSA-N
MW347.31 g/mol
LogP0.70
Rot. Bonds7

About (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate

(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate (PubChem CID 155170717) has the molecular formula C11H16F3NO6S and a molecular weight of 347.31 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate
PubChem CID155170717
Molecular FormulaC11H16F3NO6S
Molecular Weight347.31 g/mol
Exact Mass347.07
IUPAC Name(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate
SMILESCCC1(COC(=O)CCC(=O)NS(=O)(=O)C(F)(F)F)COC1
InChIInChI=1S/C11H16F3NO6S/c1-2-10(5-20-6-10)7-21-9(17)4-3-8(16)15-22(18,19)11(12,13)14/h2-7H2,1H3,(H,15,16)
InChIKeySKWUIMRIUGJHIT-UHFFFAOYSA-N
XLogP0.70
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061660
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
(3-ethyloxetan-3-yl)methyl 3-(2-acetamidoethoxy)propanoate
CID 58963663
5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-propyl pentanedioate
CID 91708313
3-ethyl-3-[[(E)-1,1,1,3,4,4,4-heptafluorobut-2-en-2-yl]oxymethyl]oxetane
CID 118236014
2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165042425
1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91701197
(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 23590122
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
(3-ethyloxetan-3-yl)methyl N-butylcarbamate
CID 20682757
(E)-4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobut-2-enoic acid
CID 20682759
3-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)propanamide
CID 146374336

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate (CID 155170717) is (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate is CCC1(COC(=O)CCC(=O)NS(=O)(=O)C(F)(F)F)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate?
The InChIKey is SKWUIMRIUGJHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO6S/c1-2-10(5-20-6-10)7-21-9(17)4-3-8(16)15-22(18,19)11(12,13)14/h2-7H2,1H3,(H,15,16).
What are the key properties of (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate?
(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate has a molecular weight of 347.31 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate is sourced from PubChem (CID 155170717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).