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

C22H28N2O6S — CID 67414291

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C22H28N2O6S/c1-15(2)20-12-16(8-10-24(20)22(26)27)14-30-18-9-11-23(21(25)13-18)17-4-6-19(7-5-17)31(3,28)29/h4-7,9,11,13,15-16,20H,8,10,12,14H2,1-3H3,(H,26,27)
InChIKeyNIEMXRMCBBBPOB-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.03
Rot. Bonds6

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

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 67414291) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID67414291
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C22H28N2O6S/c1-15(2)20-12-16(8-10-24(20)22(26)27)14-30-18-9-11-23(21(25)13-18)17-4-6-19(7-5-17)31(3,28)29/h4-7,9,11,13,15-16,20H,8,10,12,14H2,1-3H3,(H,26,27)
InChIKeyNIEMXRMCBBBPOB-UHFFFAOYSA-N
XLogP3.03
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 67414291) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid is CC(C)C1CC(COc2ccn(-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]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is NIEMXRMCBBBPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-15(2)20-12-16(8-10-24(20)22(26)27)14-30-18-9-11-23(21(25)13-18)17-4-6-19(7-5-17)31(3,28)29/h4-7,9,11,13,15-16,20H,8,10,12,14H2,1-3H3,(H,26,27).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 448.54 g/mol, XLogP of 3.03, 6 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]oxymethyl]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67414291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).