pyrrolidin-3-yl 2-phenylacetate hydrochloride

• ChemBase ID: 45703
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(OC1CCNC1)Cc1ccccc1.Cl
• Canonical SMILES: O=C(Cc1ccccc1)OC1CNCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15-11-6-7-13-9-11)8-10-4-2-1-3-5-10;/h1-5,11,13H,6-9H2;1H
• InChIKey: IHSIERDYZBHVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-yl 2-phenylacetate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-yl 2-phenylacetate hydrochloride
• Synonyms: 3-Pyrrolidinyl 2-phenylacetate hydrochloride

Database IDs

• MDL Number: MFCD13559738
• PubChem SID: 162050466
• PubChem CID: 53409820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.882734
• LogD (pH = 7.4): -1.2511036
• Log P: 1.3406866
• Molar Refractivity: 57.4257 cm^3
• Polarizability: 22.9363 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false