ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate

C19H27NO5S — CID 171977536

IUPACethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCCOC(=O)C(C)N(C(=O)CC1CCS(=O)(=O)C1)c1c(C)cccc1C
InChIInChI=1S/C19H27NO5S/c1-5-25-19(22)15(4)20(18-13(2)7-6-8-14(18)3)17(21)11-16-9-10-26(23,24)12-16/h6-8,15-16H,5,9-12H2,1-4H3
InChIKeyVJNBDDIHOYJFGK-UHFFFAOYSA-N
MW381.49 g/mol
LogP2.41
Rot. Bonds6

About ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate

ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate (PubChem CID 171977536) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate
PubChem CID171977536
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nameethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCCOC(=O)C(C)N(C(=O)CC1CCS(=O)(=O)C1)c1c(C)cccc1C
InChIInChI=1S/C19H27NO5S/c1-5-25-19(22)15(4)20(18-13(2)7-6-8-14(18)3)17(21)11-16-9-10-26(23,24)12-16/h6-8,15-16H,5,9-12H2,1-4H3
InChIKeyVJNBDDIHOYJFGK-UHFFFAOYSA-N
XLogP2.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate with MolForge

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Related Compounds

(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62332937
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 105115818
ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 99976023
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate?
The IUPAC name of ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate (CID 171977536) is ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate.
What is the SMILES notation for ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate?
The canonical SMILES for ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate is CCOC(=O)C(C)N(C(=O)CC1CCS(=O)(=O)C1)c1c(C)cccc1C.
What is the InChIKey of ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate?
The InChIKey is VJNBDDIHOYJFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-5-25-19(22)15(4)20(18-13(2)7-6-8-14(18)3)17(21)11-16-9-10-26(23,24)12-16/h6-8,15-16H,5,9-12H2,1-4H3.
What are the key properties of ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate?
ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate has a molecular weight of 381.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 171977536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).