2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid

• ChemBase ID: 37801
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: [nH]1c(c(cc1C)C)C(=O)N1CCC(CC1)CC(=O)O
• Canonical SMILES: O=C(c1[nH]c(cc1C)C)N1CCC(CC1)CC(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-9-7-10(2)15-13(9)14(19)16-5-3-11(4-6-16)8-12(17)18/h7,11,15H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: DQHZMKZJEDRFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
• IUPAC Traditional name: [1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
• Synonyms: {1-[(3,5-Dimethyl-1H-pyrrol-2-yl)carbonyl]-piperidin-4-yl}acetic acid

Database IDs

• MDL Number: MFCD12028307
• PubChem SID: 161001108
• PubChem CID: 25220682

CALCULATED PROPERTIES

• Acid pKa: 4.164565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10649977
• LogD (pH = 7.4): -1.8114603
• Log P: 1.2458184
• Molar Refractivity: 72.714 cm^3
• Polarizability: 27.11471 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false