tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate

C13H19NO6S — CID 134451515

IUPACtert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO6S/c1-13(2,3)20-12(17)9-21(18,19)8-4-7-14-10(15)5-6-11(14)16/h5-6H,4,7-9H2,1-3H3
InChIKeyAJRWMVGWQXIMOM-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.06
Rot. Bonds6

About tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate

tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate (PubChem CID 134451515) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate
PubChem CID134451515
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Nametert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO6S/c1-13(2,3)20-12(17)9-21(18,19)8-4-7-14-10(15)5-6-11(14)16/h5-6H,4,7-9H2,1-3H3
InChIKeyAJRWMVGWQXIMOM-UHFFFAOYSA-N
XLogP0.06
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate
CID 118426391
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate
CID 178129177
tert-butyl 2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]acetate
CID 154776104
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
CID 20740648
3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
CID 90230052
tert-butyl 2-(3-azidopropylsulfonyl)acetate
CID 116687433
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
tert-butyl 2-[2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)azetidin-1-yl]ethylsulfonyl]acetate
CID 167786522
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 146322836
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate (CID 134451515) is tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate?
The InChIKey is AJRWMVGWQXIMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-13(2,3)20-12(17)9-21(18,19)8-4-7-14-10(15)5-6-11(14)16/h5-6H,4,7-9H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate?
tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate has a molecular weight of 317.36 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate is sourced from PubChem (CID 134451515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).