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

C14H25NO5S — CID 116537789

IUPACethyl 2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(C)C1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-6-20-13(17)11(14(2,3)4)12(16)15(5)10-7-8-21(18,19)9-10/h10-11H,6-9H2,1-5H3
InChIKeyVMPCGRRTWRUURF-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.86
Rot. Bonds4

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 116537789) 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 CID116537789
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)N(C)C1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-6-20-13(17)11(14(2,3)4)12(16)15(5)10-7-8-21(18,19)9-10/h10-11H,6-9H2,1-5H3
InChIKeyVMPCGRRTWRUURF-UHFFFAOYSA-N
XLogP0.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate
CID 39884807
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate
CID 39884809
methyl 3-[N-(1,1-dioxothiolan-3-yl)-3-methylbutanoylamino]propanoate
CID 43839710
Ethyl 3-[(1,1-dioxothiolane-3-carbonyl)-methylamino]propanoate
CID 61795623
Ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
CID 104917391
Ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate
CID 104917720
Ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate
CID 104917748
N-(1,1-dioxothiolan-3-yl)-N,3-diethyloxetane-3-carboxamide
CID 108474454
N-(1,1-dioxothiolan-3-yl)-3-ethyl-N-methyloxetane-3-carboxamide
CID 108474455
2-[(1,1-Dioxothiolan-3-yl)-methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 113534094
Ethyl 3,3-dimethyl-2-(1-oxo-1,4-thiazinane-4-carbonyl)butanoate
CID 113534296
Ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate
CID 116537556

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 116537789) 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)N(C)C1CCS(=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 VMPCGRRTWRUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-6-20-13(17)11(14(2,3)4)12(16)15(5)10-7-8-21(18,19)9-10/h10-11H,6-9H2,1-5H3.
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 0.86, 4 rotatable bonds, 0 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 116537789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).