tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate

C22H30FN3O7S — CID 121299120

IUPACtert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate
SMILESCC[C@H](CC1COCN1C(=O)OC(C)(C)C)OCc1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1
InChIInChI=1S/C22H30FN3O7S/c1-6-16(10-15-11-30-13-26(15)21(27)32-22(2,3)4)31-12-19-24-20(25-33-19)14-7-8-18(17(23)9-14)34(5,28)29/h7-9,15-16H,6,10-13H2,1-5H3/t15?,16-/m1/s1
InChIKeyKTISORXOWHYVAN-OEMAIJDKSA-N
MW499.56 g/mol
LogP3.56
Rot. Bonds8

About tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 121299120) has the molecular formula C22H30FN3O7S and a molecular weight of 499.56 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate
PubChem CID121299120
Molecular FormulaC22H30FN3O7S
Molecular Weight499.56 g/mol
Exact Mass499.18
IUPAC Nametert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate
SMILESCC[C@H](CC1COCN1C(=O)OC(C)(C)C)OCc1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1
InChIInChI=1S/C22H30FN3O7S/c1-6-16(10-15-11-30-13-26(15)21(27)32-22(2,3)4)31-12-19-24-20(25-33-19)14-7-8-18(17(23)9-14)34(5,28)29/h7-9,15-16H,6,10-13H2,1-5H3/t15?,16-/m1/s1
InChIKeyKTISORXOWHYVAN-OEMAIJDKSA-N
XLogP3.56
TPSA121.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate (CID 121299120) is tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate is CC[C@H](CC1COCN1C(=O)OC(C)(C)C)OCc1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1.
What is the InChIKey of tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is KTISORXOWHYVAN-OEMAIJDKSA-N. The full InChI is InChI=1S/C22H30FN3O7S/c1-6-16(10-15-11-30-13-26(15)21(27)32-22(2,3)4)31-12-19-24-20(25-33-19)14-7-8-18(17(23)9-14)34(5,28)29/h7-9,15-16H,6,10-13H2,1-5H3/t15?,16-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 121299120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).