methyl 2-(pyrrolidin-2-yl)acetate hydrochloride

• ChemBase ID: 241265
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(C(=O)OC)C1NCCC1.Cl
• Canonical SMILES: COC(=O)CC1CCCN1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-10-7(9)5-6-3-2-4-8-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: FECAUVOXGVMVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyrrolidin-2-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(pyrrolidin-2-yl)acetate hydrochloride
• Synonyms: methyl 2-(pyrrolidin-2-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD18432645
• PubChem SID: 164297175
• PubChem CID: 66745408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0956697
• LogD (pH = 7.4): -2.5810475
• Log P: 0.13357617
• Molar Refractivity: 37.4577 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.595

Product Information

• Purity: 95%