tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H26FNO5S — CID 67177218

IUPACtert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCS(=O)(=O)c2ccc(F)cc2)COC1(C)C
InChIInChI=1S/C18H26FNO5S/c1-17(2,3)25-16(21)20-14(12-24-18(20,4)5)10-11-26(22,23)15-8-6-13(19)7-9-15/h6-9,14H,10-12H2,1-5H3
InChIKeyJSQXXBWPNUENGO-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67177218) has the molecular formula C18H26FNO5S and a molecular weight of 387.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67177218
Molecular FormulaC18H26FNO5S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCS(=O)(=O)c2ccc(F)cc2)COC1(C)C
InChIInChI=1S/C18H26FNO5S/c1-17(2,3)25-16(21)20-14(12-24-18(20,4)5)10-11-26(22,23)15-8-6-13(19)7-9-15/h6-9,14H,10-12H2,1-5H3
InChIKeyJSQXXBWPNUENGO-UHFFFAOYSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67177218) is tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCS(=O)(=O)c2ccc(F)cc2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JSQXXBWPNUENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO5S/c1-17(2,3)25-16(21)20-14(12-24-18(20,4)5)10-11-26(22,23)15-8-6-13(19)7-9-15/h6-9,14H,10-12H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67177218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).