ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate

C18H24F2N2O5S — CID 46071370

IUPACethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)C2CON(C)C2c2cccc(F)c2F)CC1
InChIInChI=1S/C18H24F2N2O5S/c1-3-26-18(23)12-7-9-22(10-8-12)28(24,25)15-11-27-21(2)17(15)13-5-4-6-14(19)16(13)20/h4-6,12,15,17H,3,7-11H2,1-2H3
InChIKeyZOYFAMYUDWZALB-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.86
Rot. Bonds5

About ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate

ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate (PubChem CID 46071370) has the molecular formula C18H24F2N2O5S and a molecular weight of 418.46 g/mol. Its IUPAC name is ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate
PubChem CID46071370
Molecular FormulaC18H24F2N2O5S
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Nameethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)C2CON(C)C2c2cccc(F)c2F)CC1
InChIInChI=1S/C18H24F2N2O5S/c1-3-26-18(23)12-7-9-22(10-8-12)28(24,25)15-11-27-21(2)17(15)13-5-4-6-14(19)16(13)20/h4-6,12,15,17H,3,7-11H2,1-2H3
InChIKeyZOYFAMYUDWZALB-UHFFFAOYSA-N
XLogP1.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate (CID 46071370) is ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)C2CON(C)C2c2cccc(F)c2F)CC1.
What is the InChIKey of ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate?
The InChIKey is ZOYFAMYUDWZALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O5S/c1-3-26-18(23)12-7-9-22(10-8-12)28(24,25)15-11-27-21(2)17(15)13-5-4-6-14(19)16(13)20/h4-6,12,15,17H,3,7-11H2,1-2H3.
What are the key properties of ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate?
ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(2,3-difluorophenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46071370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).