ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate

C14H25NO5S — CID 116537999

IUPACethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-8-10-6-7-21(18,19)9-10/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyVCBFLTJQNAFYHB-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.76
Rot. Bonds5

About ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537999) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate
PubChem CID116537999
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nameethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-8-10-6-7-21(18,19)9-10/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyVCBFLTJQNAFYHB-UHFFFAOYSA-N
XLogP0.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-difluoro-3-oxopropanoate
CID 112743093
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate
CID 42601934
N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 47011844
Ethyl 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoate
CID 60675565
Methyl 3-[(1,1-dioxothiolane-3-carbonyl)amino]propanoate
CID 60675670
Ethyl 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]propanoate
CID 61807724
Ethyl 3-[(1,1-dioxothiolane-3-carbonyl)amino]propanoate
CID 61808939
2-[[(1,1-Dioxothiolane-3-carbonyl)amino]methyl]-2-methylbutanoic acid
CID 81942407
3-[(1,1-Dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
(3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 94179503
(3R)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 94179504
Ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate
CID 102685098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate (CID 116537999) is ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NCC1CCS(=O)(=O)C1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate?
The InChIKey is VCBFLTJQNAFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-8-10-6-7-21(18,19)9-10/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate has a molecular weight of 319.42 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).