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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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).