2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid

C23H30N2O6S — CID 67415330

IUPAC2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)cc1OC1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C23H30N2O6S/c1-15-14-25(16-6-8-18(9-7-16)32(5,29)30)21(26)13-19(15)31-17-10-11-24(22(27)28)20(12-17)23(2,3)4/h6-9,13-14,17,20H,10-12H2,1-5H3,(H,27,28)
InChIKeyAGWBZBXBCQEQEO-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.49
Rot. Bonds4

About 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid

2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (PubChem CID 67415330) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
PubChem CID67415330
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)cc1OC1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C23H30N2O6S/c1-15-14-25(16-6-8-18(9-7-16)32(5,29)30)21(26)13-19(15)31-17-10-11-24(22(27)28)20(12-17)23(2,3)4/h6-9,13-14,17,20H,10-12H2,1-5H3,(H,27,28)
InChIKeyAGWBZBXBCQEQEO-UHFFFAOYSA-N
XLogP3.49
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (CID 67415330) is 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)cc1OC1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The InChIKey is AGWBZBXBCQEQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-15-14-25(16-6-8-18(9-7-16)32(5,29)30)21(26)13-19(15)31-17-10-11-24(22(27)28)20(12-17)23(2,3)4/h6-9,13-14,17,20H,10-12H2,1-5H3,(H,27,28).
What are the key properties of 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid has a molecular weight of 462.57 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 67415330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).