4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid

C20H22N2O5S — CID 123473167

IUPAC4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cnc3c(c2)CC(C2CCN(C(=O)O)CC2)O3)cc1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)17-4-2-13(3-5-17)16-10-15-11-18(27-19(15)21-12-16)14-6-8-22(9-7-14)20(23)24/h2-5,10,12,14,18H,6-9,11H2,1H3,(H,23,24)
InChIKeyUHPVMSVKWSNXEX-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.85
Rot. Bonds3

About 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid

4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid (PubChem CID 123473167) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid
PubChem CID123473167
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cnc3c(c2)CC(C2CCN(C(=O)O)CC2)O3)cc1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)17-4-2-13(3-5-17)16-10-15-11-18(27-19(15)21-12-16)14-6-8-22(9-7-14)20(23)24/h2-5,10,12,14,18H,6-9,11H2,1H3,(H,23,24)
InChIKeyUHPVMSVKWSNXEX-UHFFFAOYSA-N
XLogP2.85
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid (CID 123473167) is 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-c2cnc3c(c2)CC(C2CCN(C(=O)O)CC2)O3)cc1.
What is the InChIKey of 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is UHPVMSVKWSNXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-28(25,26)17-4-2-13(3-5-17)16-10-15-11-18(27-19(15)21-12-16)14-6-8-22(9-7-14)20(23)24/h2-5,10,12,14,18H,6-9,11H2,1H3,(H,23,24).
What are the key properties of 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid?
4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123473167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).