4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid

C9H15NO7S — CID 118166713

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1COS(=O)(=O)N1C(=O)O
InChIInChI=1S/C9H15NO7S/c1-9(2,3)17-7(11)4-6-5-16-18(14,15)10(6)8(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyPFFPKOCZQBUGTP-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.34
Rot. Bonds2

About 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid (PubChem CID 118166713) has the molecular formula C9H15NO7S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid
PubChem CID118166713
Molecular FormulaC9H15NO7S
Molecular Weight281.29 g/mol
Exact Mass281.06
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1COS(=O)(=O)N1C(=O)O
InChIInChI=1S/C9H15NO7S/c1-9(2,3)17-7(11)4-6-5-16-18(14,15)10(6)8(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyPFFPKOCZQBUGTP-UHFFFAOYSA-N
XLogP0.34
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid with MolForge

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Related Compounds

(S)-tert-Butyl 4-(2-(tert-butoxy)-2-oxoethyl)-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
CID 118166662
Tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 118166659
tert-butyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate
CID 124193644
Tert-butyl 2-(3-methyl-2,2-dioxooxathiazolidin-4-yl)acetate
CID 124193645
tert-butyl (4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 124193646
tert-butyl (4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate
CID 124193647
tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate
CID 125496348
tert-butyl (2R,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate
CID 125496349

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid (CID 118166713) is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid is CC(C)(C)OC(=O)CC1COS(=O)(=O)N1C(=O)O.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid?
The InChIKey is PFFPKOCZQBUGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO7S/c1-9(2,3)17-7(11)4-6-5-16-18(14,15)10(6)8(12)13/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid?
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,2-dioxooxathiazolidine-3-carboxylic acid is sourced from PubChem (CID 118166713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).