2-methyl-2-(pyrrolidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 34494
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: N1(CCCC1)C(C)(C)C(=O)O.Cl
• Canonical SMILES: OC(=O)C(N1CCCC1)(C)C.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-8(2,7(10)11)9-5-3-4-6-9;/h3-6H2,1-2H3,(H,10,11);1H
• InChIKey: DWKKQUSRFLDTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyrrolidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-methyl-2-(pyrrolidin-1-yl)propanoic acid hydrochloride
• Synonyms: 2-Methyl-2-pyrrolidin-1-ylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12027087
• PubChem SID: 160997801
• PubChem CID: 46736954

CALCULATED PROPERTIES

• Acid pKa: 1.9036065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6553587
• LogD (pH = 7.4): -1.6553823
• Log P: -1.6552993
• Molar Refractivity: 42.8209 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false