pyrrolidin-3-ylmethyl benzoate hydrochloride

• ChemBase ID: 45882
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(OCC1CNCC1)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)OCC1CNCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(11-4-2-1-3-5-11)15-9-10-6-7-13-8-10;/h1-5,10,13H,6-9H2;1H
• InChIKey: YYZVIGSFGJQGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559848
• PubChem SID: 162050645
• PubChem CID: 53409843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.562405
• LogD (pH = 7.4): -1.4556029
• Log P: 1.6780698
• Molar Refractivity: 58.3579 cm^3
• Polarizability: 22.909655 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