tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C21H28F2N2O6S — CID 66800556

IUPACtert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Oc3cc(F)c(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C21H28F2N2O6S/c1-21(2,3)31-20(27)24-8-5-13(6-9-24)25-10-7-16(19(25)26)30-17-11-15(23)18(12-14(17)22)32(4,28)29/h11-13,16H,5-10H2,1-4H3
InChIKeyHERSOQJPAQZMIY-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 66800556) has the molecular formula C21H28F2N2O6S and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID66800556
Molecular FormulaC21H28F2N2O6S
Molecular Weight474.53 g/mol
Exact Mass474.16
IUPAC Nametert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Oc3cc(F)c(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C21H28F2N2O6S/c1-21(2,3)31-20(27)24-8-5-13(6-9-24)25-10-7-16(19(25)26)30-17-11-15(23)18(12-14(17)22)32(4,28)29/h11-13,16H,5-10H2,1-4H3
InChIKeyHERSOQJPAQZMIY-UHFFFAOYSA-N
XLogP2.75
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 66800556) is tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(Oc3cc(F)c(S(C)(=O)=O)cc3F)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is HERSOQJPAQZMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O6S/c1-21(2,3)31-20(27)24-8-5-13(6-9-24)25-10-7-16(19(25)26)30-17-11-15(23)18(12-14(17)22)32(4,28)29/h11-13,16H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66800556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).