1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 253796
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: S(=O)(=O)(c1ccn(c1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccn(c1)C
• InChI: InChI=1S/C11H16N2O4S/c1-12-5-4-10(8-12)18(16,17)13-6-2-9(3-7-13)11(14)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: LVUDEWHCTFCURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-methylpyrrol-3-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09389740
• PubChem SID: 164309706
• PubChem CID: 17476060

CALCULATED PROPERTIES

• Acid pKa: 3.5734642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5176469
• LogD (pH = 7.4): -2.948817
• Log P: 0.40329954
• Molar Refractivity: 66.0467 cm^3
• Polarizability: 26.029139 Å^3
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.185

Product Information

• Purity: 95%