pyrrolidin-3-ylmethyl acetate hydrochloride

• ChemBase ID: 45564
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(OCC1CNCC1)C.Cl
• Canonical SMILES: CC(=O)OCC1CNCC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-6(9)10-5-7-2-3-8-4-7;/h7-8H,2-5H2,1H3;1H
• InChIKey: GKVGCJRDFUZEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl acetate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl acetate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl acetate hydrochloride

Database IDs

• MDL Number: MFCD13559636
• PubChem SID: 162050327
• PubChem CID: 53409841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6165795
• LogD (pH = 7.4): -3.5097792
• Log P: -0.37610465
• Molar Refractivity: 37.6874 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false