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

C22H30F2N2O6S — CID 66803464

IUPACtert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCC(Oc3cc(F)c(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C22H30F2N2O6S/c1-22(2,3)32-21(28)25-10-7-14(8-11-25)26-9-5-6-17(20(26)27)31-18-12-16(24)19(13-15(18)23)33(4,29)30/h12-14,17H,5-11H2,1-4H3
InChIKeyUCOFZUHIZUZXBM-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.14
Rot. Bonds4

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

tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate (PubChem CID 66803464) has the molecular formula C22H30F2N2O6S and a molecular weight of 488.55 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate
PubChem CID66803464
Molecular FormulaC22H30F2N2O6S
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Nametert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCC(Oc3cc(F)c(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C22H30F2N2O6S/c1-22(2,3)32-21(28)25-10-7-14(8-11-25)26-9-5-6-17(20(26)27)31-18-12-16(24)19(13-15(18)23)33(4,29)30/h12-14,17H,5-11H2,1-4H3
InChIKeyUCOFZUHIZUZXBM-UHFFFAOYSA-N
XLogP3.14
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide
CID 87158947
tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 86688115
3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 67469694
4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile
CID 86690189
3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90388868
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one
CID 77169657
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141321067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate (CID 66803464) is tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCCC(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-oxopiperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is UCOFZUHIZUZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N2O6S/c1-22(2,3)32-21(28)25-10-7-14(8-11-25)26-9-5-6-17(20(26)27)31-18-12-16(24)19(13-15(18)23)33(4,29)30/h12-14,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 3.14, 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-oxopiperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66803464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).