ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate

C14H25NO5S — CID 116538085

IUPACethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-10-7-6-8-21(18,19)9-10/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyYYLUFQFEXPJSIU-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.91
Rot. Bonds4

About ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116538085) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116538085
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nameethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-10-7-6-8-21(18,19)9-10/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyYYLUFQFEXPJSIU-UHFFFAOYSA-N
XLogP0.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.91
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

2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide
CID 77013077
ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
CID 63924377
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806
2-amino-N-(1,1-dioxothian-3-yl)-2-methylbutanamide
CID 79811013
ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate
CID 116538202
ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate
CID 116537961
N-(1,1-dioxothian-3-yl)-2-(methylamino)propanamide
CID 63924115
ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate
CID 116538093
4-amino-N-(1,1-dioxothian-3-yl)-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116666460
N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77013110
butyl 2-[(1,1-dioxothian-3-yl)amino]acetate
CID 63923737
ethyl 3,3-dimethyl-2-[(1-methylcyclobutyl)carbamoyl]butanoate
CID 116538310

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate (CID 116538085) is ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NC1CCCS(=O)(=O)C1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is YYLUFQFEXPJSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-10-7-6-8-21(18,19)9-10/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 319.42 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116538085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).