2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid

C12H18N2O4S — CID 106742467

IUPAC2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)c1ccn(C)c1
InChIInChI=1S/C12H18N2O4S/c1-9-7-10(12(15)16)3-6-14(9)19(17,18)11-4-5-13(2)8-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyWFFRZKXSRCBLIR-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.90
Rot. Bonds3

About 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid

2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 106742467) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID106742467
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)c1ccn(C)c1
InChIInChI=1S/C12H18N2O4S/c1-9-7-10(12(15)16)3-6-14(9)19(17,18)11-4-5-13(2)8-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyWFFRZKXSRCBLIR-UHFFFAOYSA-N
XLogP0.90
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid (CID 106742467) is 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)c1ccn(C)c1.
What is the InChIKey of 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is WFFRZKXSRCBLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9-7-10(12(15)16)3-6-14(9)19(17,18)11-4-5-13(2)8-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid?
2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).