methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate

C13H22N2O7S — CID 23248734

IUPACmethyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC1CS(=O)(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O7S/c1-13(2,3)22-12(18)7-15-9(8-23(15,19)20)5-10(16)14-6-11(17)21-4/h9H,5-8H2,1-4H3,(H,14,16)
InChIKeyUOCZSUTVGRYVFU-UHFFFAOYSA-N
MW350.39 g/mol
LogP-0.98
Rot. Bonds6

About methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate

methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate (PubChem CID 23248734) has the molecular formula C13H22N2O7S and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate
PubChem CID23248734
Molecular FormulaC13H22N2O7S
Molecular Weight350.39 g/mol
Exact Mass350.11
IUPAC Namemethyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC1CS(=O)(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O7S/c1-13(2,3)22-12(18)7-15-9(8-23(15,19)20)5-10(16)14-6-11(17)21-4/h9H,5-8H2,1-4H3,(H,14,16)
InChIKeyUOCZSUTVGRYVFU-UHFFFAOYSA-N
XLogP-0.98
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate (CID 23248734) is methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate is COC(=O)CNC(=O)CC1CS(=O)(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate?
The InChIKey is UOCZSUTVGRYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O7S/c1-13(2,3)22-12(18)7-15-9(8-23(15,19)20)5-10(16)14-6-11(17)21-4/h9H,5-8H2,1-4H3,(H,14,16).
What are the key properties of methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate?
methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate has a molecular weight of 350.39 g/mol, XLogP of -0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxothiazetidin-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 23248734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).