[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C16H21NO5S — CID 8735418

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1cccc(C)c1NC(=O)COC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S/c1-11-4-3-5-12(2)16(11)17-14(18)9-22-15(19)8-13-6-7-23(20,21)10-13/h3-5,13H,6-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeySDKYTUQDXVPYTQ-ZDUSSCGKSA-N
MW339.41 g/mol
LogP1.61
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8735418) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8735418
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1cccc(C)c1NC(=O)COC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S/c1-11-4-3-5-12(2)16(11)17-14(18)9-22-15(19)8-13-6-7-23(20,21)10-13/h3-5,13H,6-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeySDKYTUQDXVPYTQ-ZDUSSCGKSA-N
XLogP1.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735965
[2-oxo-2-(4-phenylanilino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405543
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405394
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735495
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735303
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736405
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8735418) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is Cc1cccc(C)c1NC(=O)COC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is SDKYTUQDXVPYTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-4-3-5-12(2)16(11)17-14(18)9-22-15(19)8-13-6-7-23(20,21)10-13/h3-5,13H,6-10H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 339.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8735418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).