4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid

C19H22N2O6S — CID 67083277

IUPAC4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCc2ncc(C3CCN(C(=O)O)CC3)cc2O)cc1
InChIInChI=1S/C19H22N2O6S/c1-28(25,26)16-4-2-15(3-5-16)27-12-17-18(22)10-14(11-20-17)13-6-8-21(9-7-13)19(23)24/h2-5,10-11,13,22H,6-9,12H2,1H3,(H,23,24)
InChIKeyAFZUYGCJBYPBKN-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.63
Rot. Bonds5

About 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid

4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 67083277) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
PubChem CID67083277
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCc2ncc(C3CCN(C(=O)O)CC3)cc2O)cc1
InChIInChI=1S/C19H22N2O6S/c1-28(25,26)16-4-2-15(3-5-16)27-12-17-18(22)10-14(11-20-17)13-6-8-21(9-7-13)19(23)24/h2-5,10-11,13,22H,6-9,12H2,1H3,(H,23,24)
InChIKeyAFZUYGCJBYPBKN-UHFFFAOYSA-N
XLogP2.63
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid (CID 67083277) is 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(OCc2ncc(C3CCN(C(=O)O)CC3)cc2O)cc1.
What is the InChIKey of 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The InChIKey is AFZUYGCJBYPBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-28(25,26)16-4-2-15(3-5-16)27-12-17-18(22)10-14(11-20-17)13-6-8-21(9-7-13)19(23)24/h2-5,10-11,13,22H,6-9,12H2,1H3,(H,23,24).
What are the key properties of 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67083277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).