ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate

C13H23NO3S — CID 113369715

IUPACethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN(C)C1CCSC1
InChIInChI=1S/C13H23NO3S/c1-5-17-12(16)13(2,3)11(15)8-14(4)10-6-7-18-9-10/h10H,5-9H2,1-4H3
InChIKeyAIKBWTWJYLTDNB-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.58
Rot. Bonds6

About ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate

ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate (PubChem CID 113369715) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate
PubChem CID113369715
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nameethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN(C)C1CCSC1
InChIInChI=1S/C13H23NO3S/c1-5-17-12(16)13(2,3)11(15)8-14(4)10-6-7-18-9-10/h10H,5-9H2,1-4H3
InChIKeyAIKBWTWJYLTDNB-UHFFFAOYSA-N
XLogP1.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate?
The IUPAC name of ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate (CID 113369715) is ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)CN(C)C1CCSC1.
What is the InChIKey of ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate?
The InChIKey is AIKBWTWJYLTDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-5-17-12(16)13(2,3)11(15)8-14(4)10-6-7-18-9-10/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate?
ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate has a molecular weight of 273.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate is sourced from PubChem (CID 113369715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).