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

C23H30N2O6S — CID 67415369

IUPAC2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C23H30N2O6S/c1-23(2,3)20-13-16(9-11-25(20)22(27)28)15-31-18-10-12-24(21(26)14-18)17-5-7-19(8-6-17)32(4,29)30/h5-8,10,12,14,16,20H,9,11,13,15H2,1-4H3,(H,27,28)
InChIKeyACDVXMGQJPWLHV-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.42
Rot. Bonds5

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

2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 67415369) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID67415369
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C23H30N2O6S/c1-23(2,3)20-13-16(9-11-25(20)22(27)28)15-31-18-10-12-24(21(26)14-18)17-5-7-19(8-6-17)32(4,29)30/h5-8,10,12,14,16,20H,9,11,13,15H2,1-4H3,(H,27,28)
InChIKeyACDVXMGQJPWLHV-UHFFFAOYSA-N
XLogP3.42
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid (CID 67415369) is 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is ACDVXMGQJPWLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-23(2,3)20-13-16(9-11-25(20)22(27)28)15-31-18-10-12-24(21(26)14-18)17-5-7-19(8-6-17)32(4,29)30/h5-8,10,12,14,16,20H,9,11,13,15H2,1-4H3,(H,27,28).
What are the key properties of 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 462.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67415369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).