1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid

C13H20N2O5S — CID 62716437

IUPAC1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESCOCCS(=O)(=O)N1CCC(n2cccc2C(=O)O)CC1
InChIInChI=1S/C13H20N2O5S/c1-20-9-10-21(18,19)14-7-4-11(5-8-14)15-6-2-3-12(15)13(16)17/h2-3,6,11H,4-5,7-10H2,1H3,(H,16,17)
InChIKeyVKSBGZIRHMFISE-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.80
Rot. Bonds6

About 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid

1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid (PubChem CID 62716437) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid
PubChem CID62716437
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESCOCCS(=O)(=O)N1CCC(n2cccc2C(=O)O)CC1
InChIInChI=1S/C13H20N2O5S/c1-20-9-10-21(18,19)14-7-4-11(5-8-14)15-6-2-3-12(15)13(16)17/h2-3,6,11H,4-5,7-10H2,1H3,(H,16,17)
InChIKeyVKSBGZIRHMFISE-UHFFFAOYSA-N
XLogP0.80
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid (CID 62716437) is 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid is COCCS(=O)(=O)N1CCC(n2cccc2C(=O)O)CC1.
What is the InChIKey of 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The InChIKey is VKSBGZIRHMFISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-20-9-10-21(18,19)14-7-4-11(5-8-14)15-6-2-3-12(15)13(16)17/h2-3,6,11H,4-5,7-10H2,1H3,(H,16,17).
What are the key properties of 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 62716437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).