[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H23NO7S — CID 4527985

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23NO7S/c1-12(2)8-19(14-5-6-27(22,23)10-14)17(20)9-24-18(21)13-3-4-15-16(7-13)26-11-25-15/h3-4,7,12,14H,5-6,8-11H2,1-2H3
InChIKeyJZSHKWMZSGRZDT-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.24
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4527985) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4527985
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23NO7S/c1-12(2)8-19(14-5-6-27(22,23)10-14)17(20)9-24-18(21)13-3-4-15-16(7-13)26-11-25-15/h3-4,7,12,14H,5-6,8-11H2,1-2H3
InChIKeyJZSHKWMZSGRZDT-UHFFFAOYSA-N
XLogP1.24
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706091
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 17411279
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702651
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40834653
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2997805
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 3991647

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 4527985) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is JZSHKWMZSGRZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-12(2)8-19(14-5-6-27(22,23)10-14)17(20)9-24-18(21)13-3-4-15-16(7-13)26-11-25-15/h3-4,7,12,14H,5-6,8-11H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4527985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).