2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid

C21H26N2O6S — CID 67414303

IUPAC2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CN1C(=O)O
InChIInChI=1S/C21H26N2O6S/c1-21(2,3)19-14(12-23(19)20(25)26)13-29-16-9-10-22(18(24)11-16)15-5-7-17(8-6-15)30(4,27)28/h5-11,14,19H,12-13H2,1-4H3,(H,25,26)
InChIKeyJWENOPKDWVSGRI-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.64
Rot. Bonds5

About 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid

2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid (PubChem CID 67414303) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid
PubChem CID67414303
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CN1C(=O)O
InChIInChI=1S/C21H26N2O6S/c1-21(2,3)19-14(12-23(19)20(25)26)13-29-16-9-10-22(18(24)11-16)15-5-7-17(8-6-15)30(4,27)28/h5-11,14,19H,12-13H2,1-4H3,(H,25,26)
InChIKeyJWENOPKDWVSGRI-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 67414911
2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid
CID 67414257
4-(4-acetylcyclohexyl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 58458108
2-(2-chlorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 67413426
4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 67414701
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid
CID 67414142
4-(8-azabicyclo[3.2.1]octan-3-yloxy)-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 67367085
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid
CID 67415567
4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204715
4-[1-(3-methylbutanoyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204781
N-cyclopentyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxamide
CID 25205058
tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane
CID 143747952

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid (CID 67414303) is 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid is CC(C)(C)C1C(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid?
The InChIKey is JWENOPKDWVSGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-21(2,3)19-14(12-23(19)20(25)26)13-29-16-9-10-22(18(24)11-16)15-5-7-17(8-6-15)30(4,27)28/h5-11,14,19H,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid?
2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 67414303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).