4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid

C20H28N2O5S — CID 141285206

IUPAC4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C20H28N2O5S/c1-15(16-7-11-21(12-8-16)20(23)24)27-19-5-3-17(4-6-19)18-9-13-22(14-10-18)28(2,25)26/h3-6,9,15-16H,7-8,10-14H2,1-2H3,(H,23,24)
InChIKeyRYDUYMYBQSDGMS-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.89
Rot. Bonds5

About 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid

4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 141285206) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid
PubChem CID141285206
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C20H28N2O5S/c1-15(16-7-11-21(12-8-16)20(23)24)27-19-5-3-17(4-6-19)18-9-13-22(14-10-18)28(2,25)26/h3-6,9,15-16H,7-8,10-14H2,1-2H3,(H,23,24)
InChIKeyRYDUYMYBQSDGMS-UHFFFAOYSA-N
XLogP2.89
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid (CID 141285206) is 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid is CC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is RYDUYMYBQSDGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-15(16-7-11-21(12-8-16)20(23)24)27-19-5-3-17(4-6-19)18-9-13-22(14-10-18)28(2,25)26/h3-6,9,15-16H,7-8,10-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid?
4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141285206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).