tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

C22H28N2O6S — CID 25204174

IUPACtert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIInChI=1S/C22H28N2O6S/c1-22(2,3)30-21(26)23-12-9-17(10-13-23)29-18-11-14-24(20(25)15-18)16-5-7-19(8-6-16)31(4,27)28/h5-8,11,14-15,17H,9-10,12-13H2,1-4H3
InChIKeyDYTGIMMOPCQYNV-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 25204174) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID25204174
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Nametert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIInChI=1S/C22H28N2O6S/c1-22(2,3)30-21(26)23-12-9-17(10-13-23)29-18-11-14-24(20(25)15-18)16-5-7-19(8-6-16)31(4,27)28/h5-8,11,14-15,17H,9-10,12-13H2,1-4H3
InChIKeyDYTGIMMOPCQYNV-UHFFFAOYSA-N
XLogP3.02
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 25204174) is tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is DYTGIMMOPCQYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-22(2,3)30-21(26)23-12-9-17(10-13-23)29-18-11-14-24(20(25)15-18)16-5-7-19(8-6-16)31(4,27)28/h5-8,11,14-15,17H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 25204174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).