4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid

C21H26N2O6S — CID 67414136

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C21H26N2O6S/c1-14(2)19-12-16(9-11-23(19)21(25)26)29-17-8-10-22(20(24)13-17)15-4-6-18(7-5-15)30(3,27)28/h4-8,10,13-14,16,19H,9,11-12H2,1-3H3,(H,25,26)
InChIKeyITNXIZGBOFCCLT-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.79
Rot. Bonds5

About 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 67414136) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID67414136
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C21H26N2O6S/c1-14(2)19-12-16(9-11-23(19)21(25)26)29-17-8-10-22(20(24)13-17)15-4-6-18(7-5-15)30(3,27)28/h4-8,10,13-14,16,19H,9,11-12H2,1-3H3,(H,25,26)
InChIKeyITNXIZGBOFCCLT-UHFFFAOYSA-N
XLogP2.79
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-2-oxo-1,2-dihydropyridin-4-yloxy)piperidine-1-carboxylate
CID 25138357
Tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-2-oxo-1,2-dihydropyridin-4-yloxy)piperidine-1-carboxylate
CID 25204174
propan-2-yl (1R,5R)-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57550050
Isopropyl 4-((1-(4-(methylsulfonyl)phenyl)-2-oxo-1,2-dihydropyridin-4-yloxy)methyl)piperidine-1-carboxylate
CID 25204242
Isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-2-oxo-1,2-dihydropyridin-4-yloxy)azepane-1-carboxylate
CID 25204244
Propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 118715130
Propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 118715131
Propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 118715132
Propan-2-yl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azetidine-1-carboxylate
CID 118715133
1,1,1-Trifluoropropan-2-yl 4-[1-(4-methylsulfonylphenyl)-2-oxopyridin-4-yl]oxypiperidine-1-carboxylate
CID 25204240
Propan-2-yl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 25204312
2,2,2-Trifluoroethyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyridin-4-yl]oxypiperidine-1-carboxylate
CID 25204389

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 67414136) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid is CC(C)C1CC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O.
What is the InChIKey of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is ITNXIZGBOFCCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-14(2)19-12-16(9-11-23(19)21(25)26)29-17-8-10-22(20(24)13-17)15-4-6-18(7-5-15)30(3,27)28/h4-8,10,13-14,16,19H,9,11-12H2,1-3H3,(H,25,26).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67414136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).