ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate

C14H25NO5S — CID 116537961

IUPACethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NC1(C)CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-6-20-12(17)10(13(2,3)4)11(16)15-14(5)7-8-21(18,19)9-14/h10H,6-9H2,1-5H3,(H,15,16)
InChIKeySPACTOQYUNCQCF-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.91
Rot. Bonds4

About ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate (PubChem CID 116537961) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate
PubChem CID116537961
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nameethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NC1(C)CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-6-20-12(17)10(13(2,3)4)11(16)15-14(5)7-8-21(18,19)9-14/h10H,6-9H2,1-5H3,(H,15,16)
InChIKeySPACTOQYUNCQCF-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

3-[(1,1-Dioxothiolane-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261553
Ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
CID 104917391
3,3-Dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoic acid
CID 113534149
Ethyl 3,3-dimethyl-2-(2-methylsulfonylethylcarbamoyl)butanoate
CID 113534285
Ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537610
Ethyl 2-[(1,1-dioxothian-4-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537787
Ethyl 2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3,3-dimethylbutanoate
CID 116537789
Ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate
CID 116537954
Ethyl 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoate
CID 116537999
Ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
Ethyl 3,3-dimethyl-2-(1-methylsulfonylpropan-2-ylcarbamoyl)butanoate
CID 116538126
Ethyl 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-3,3-dimethylbutanoate
CID 116538205

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate (CID 116537961) is ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate is CCOC(=O)C(C(=O)NC1(C)CCS(=O)(=O)C1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate?
The InChIKey is SPACTOQYUNCQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-6-20-12(17)10(13(2,3)4)11(16)15-14(5)7-8-21(18,19)9-14/h10H,6-9H2,1-5H3,(H,15,16).
What are the key properties of ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate 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 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate is sourced from PubChem (CID 116537961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).