3-[(2R)-pyrrolidin-2-yl]propanoic acid hydrochloride

• ChemBase ID: 246211
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(CC[C@@H]1NCCC1)O.Cl
• Canonical SMILES: OC(=O)CC[C@H]1CCCN1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c9-7(10)4-3-6-2-1-5-8-6;/h6,8H,1-5H2,(H,9,10);1H/t6-;/m1./s1
• InChIKey: FDACNBQRVTXPOH-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-pyrrolidin-2-yl]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(2R)-pyrrolidin-2-yl]propanoic acid hydrochloride
• Synonyms: 3-[(2R)-pyrrolidin-2-yl]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144248
• PubChem SID: 164302121
• PubChem CID: 71757916

CALCULATED PROPERTIES

• Acid pKa: 4.500579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2292662
• LogD (pH = 7.4): -2.1956143
• Log P: -2.195351
• Molar Refractivity: 37.4436 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -1.837

Product Information

• Purity: 95%