methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate

C12H20N2O5S — CID 42766958

IUPACmethyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(CCC(C)C)S(C)(=O)=O)n1
InChIInChI=1S/C12H20N2O5S/c1-9(2)5-6-14(20(4,16)17)7-11-13-10(8-19-11)12(15)18-3/h8-9H,5-7H2,1-4H3
InChIKeyIWKMUFQZOLYNJG-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.27
Rot. Bonds7

About methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 42766958) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID42766958
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Namemethyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(CCC(C)C)S(C)(=O)=O)n1
InChIInChI=1S/C12H20N2O5S/c1-9(2)5-6-14(20(4,16)17)7-11-13-10(8-19-11)12(15)18-3/h8-9H,5-7H2,1-4H3
InChIKeyIWKMUFQZOLYNJG-UHFFFAOYSA-N
XLogP1.27
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[(2-methoxybenzoyl)-(3-methylbutyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197504
methyl 2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810736
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489
methyl 2-[[3-methylbutyl(thiophene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810859
methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
CID 122673312
methyl 2-[[3-cyclopentylpropanoyl(3-methylbutyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3610732
methyl 2-[[(3-methoxybenzoyl)-(3-methylbutyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197503
methyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3670767
methyl 2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810732
methyl 2-[[hexanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3417684
methyl 2-[[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 42663746
methyl 2-[2-(methylamino)propyl]-1,3-oxazole-4-carboxylate
CID 105451384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate (CID 42766958) is methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(CCC(C)C)S(C)(=O)=O)n1.
What is the InChIKey of methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is IWKMUFQZOLYNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-9(2)5-6-14(20(4,16)17)7-11-13-10(8-19-11)12(15)18-3/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 42766958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).