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

C28H32N2O6S — CID 67414911

IUPAC2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CCN2C(=O)O)cc1
InChIInChI=1S/C28H32N2O6S/c1-28(2,3)20-7-5-19(6-8-20)25-17-22(14-16-30(25)27(32)33)36-23-13-15-29(26(31)18-23)21-9-11-24(12-10-21)37(4,34)35/h5-13,15,18,22,25H,14,16-17H2,1-4H3,(H,32,33)
InChIKeyTYVMFAKVFYYUJJ-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.80
Rot. Bonds5

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

2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (PubChem CID 67414911) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
PubChem CID67414911
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC Name2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CCN2C(=O)O)cc1
InChIInChI=1S/C28H32N2O6S/c1-28(2,3)20-7-5-19(6-8-20)25-17-22(14-16-30(25)27(32)33)36-23-13-15-29(26(31)18-23)21-9-11-24(12-10-21)37(4,34)35/h5-13,15,18,22,25H,14,16-17H2,1-4H3,(H,32,33)
InChIKeyTYVMFAKVFYYUJJ-UHFFFAOYSA-N
XLogP4.80
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (CID 67414911) is 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is CC(C)(C)c1ccc(C2CC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CCN2C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The InChIKey is TYVMFAKVFYYUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-28(2,3)20-7-5-19(6-8-20)25-17-22(14-16-30(25)27(32)33)36-23-13-15-29(26(31)18-23)21-9-11-24(12-10-21)37(4,34)35/h5-13,15,18,22,25H,14,16-17H2,1-4H3,(H,32,33).
What are the key properties of 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid has a molecular weight of 524.64 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 67414911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).