ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate

C18H22N2O6S — CID 118051082

IUPACethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCCOC(=O)C(C)(CC1CN(c2ccc(CC#N)cc2)C(=O)O1)S(C)(=O)=O
InChIInChI=1S/C18H22N2O6S/c1-4-25-16(21)18(2,27(3,23)24)11-15-12-20(17(22)26-15)14-7-5-13(6-8-14)9-10-19/h5-8,15H,4,9,11-12H2,1-3H3
InChIKeyXEEYOGRSASSRKG-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.83
Rot. Bonds7

About ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate

ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate (PubChem CID 118051082) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
PubChem CID118051082
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Nameethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCCOC(=O)C(C)(CC1CN(c2ccc(CC#N)cc2)C(=O)O1)S(C)(=O)=O
InChIInChI=1S/C18H22N2O6S/c1-4-25-16(21)18(2,27(3,23)24)11-15-12-20(17(22)26-15)14-7-5-13(6-8-14)9-10-19/h5-8,15H,4,9,11-12H2,1-3H3
InChIKeyXEEYOGRSASSRKG-UHFFFAOYSA-N
XLogP1.83
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050936
ethyl (2R)-3-[(5S)-3-[4-(3-hydroxypropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840840
ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840869
ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate
CID 118050566
ethyl 2-methyl-2-methylsulfonyl-3-[2-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate
CID 123601799
ethyl 3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118050600
ethyl (2R)-3-[(5S)-3-(3-fluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118059184
3-[3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050768
(2R)-N-hydroxy-3-[(5S)-3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118051026
3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050858

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The IUPAC name of ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate (CID 118051082) is ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate.
What is the SMILES notation for ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The canonical SMILES for ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate is CCOC(=O)C(C)(CC1CN(c2ccc(CC#N)cc2)C(=O)O1)S(C)(=O)=O.
What is the InChIKey of ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The InChIKey is XEEYOGRSASSRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-4-25-16(21)18(2,27(3,23)24)11-15-12-20(17(22)26-15)14-7-5-13(6-8-14)9-10-19/h5-8,15H,4,9,11-12H2,1-3H3.
What are the key properties of ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate?
ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate has a molecular weight of 394.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate is sourced from PubChem (CID 118051082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).