[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C20H30N2O7S — CID 55321693

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCCCN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O7S/c1-2-3-9-21(14-8-10-30(27,28)13-14)17(23)12-29-18(24)11-22-19(25)15-6-4-5-7-16(15)20(22)26/h14-16H,2-13H2,1H3
InChIKeyZQOWBIGGDVTGGQ-UHFFFAOYSA-N
MW442.53 g/mol
LogP0.52
Rot. Bonds8

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 55321693) has the molecular formula C20H30N2O7S and a molecular weight of 442.53 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID55321693
Molecular FormulaC20H30N2O7S
Molecular Weight442.53 g/mol
Exact Mass442.18
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCCCN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O7S/c1-2-3-9-21(14-8-10-30(27,28)13-14)17(23)12-29-18(24)11-22-19(25)15-6-4-5-7-16(15)20(22)26/h14-16H,2-13H2,1H3
InChIKeyZQOWBIGGDVTGGQ-UHFFFAOYSA-N
XLogP0.52
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324178
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55311715
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 42974535
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55318159
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40722854
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808044
N-butyl-2-cyclopentylsulfonyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71894374

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 55321693) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is CCCCN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is ZQOWBIGGDVTGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7S/c1-2-3-9-21(14-8-10-30(27,28)13-14)17(23)12-29-18(24)11-22-19(25)15-6-4-5-7-16(15)20(22)26/h14-16H,2-13H2,1H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 442.53 g/mol, XLogP of 0.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 55321693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).