ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate

C11H18N2O4S — CID 113490540

IUPACethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NCCC(C)S(C)=O)n1
InChIInChI=1S/C11H18N2O4S/c1-4-16-10(14)9-7-17-11(13-9)12-6-5-8(2)18(3)15/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyLSCNBQDAJIOUJH-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.42
Rot. Bonds7

About ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate

ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate (PubChem CID 113490540) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate
PubChem CID113490540
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Nameethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NCCC(C)S(C)=O)n1
InChIInChI=1S/C11H18N2O4S/c1-4-16-10(14)9-7-17-11(13-9)12-6-5-8(2)18(3)15/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyLSCNBQDAJIOUJH-UHFFFAOYSA-N
XLogP1.42
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate (CID 113490540) is ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(NCCC(C)S(C)=O)n1.
What is the InChIKey of ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate?
The InChIKey is LSCNBQDAJIOUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-4-16-10(14)9-7-17-11(13-9)12-6-5-8(2)18(3)15/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate?
ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 113490540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).