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

C13H23NO5S — CID 116537610

IUPACethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C13H23NO5S/c1-5-19-12(16)10(13(2,3)4)11(15)14-9-6-7-20(17,18)8-9/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyOXSRZIKMFPBHHZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.52
Rot. Bonds4

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

ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537610) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537610
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C13H23NO5S/c1-5-19-12(16)10(13(2,3)4)11(15)14-9-6-7-20(17,18)8-9/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyOXSRZIKMFPBHHZ-UHFFFAOYSA-N
XLogP0.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate (CID 116537610) is ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NC1CCS(=O)(=O)C1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is OXSRZIKMFPBHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-5-19-12(16)10(13(2,3)4)11(15)14-9-6-7-20(17,18)8-9/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 305.40 g/mol, XLogP of 0.52, 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-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).