methyl 2-(pyrrolidin-3-ylmethoxy)benzoate hydrochloride

• ChemBase ID: 46278
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(C(=O)OC)c(OCC2CNCC2)cccc1.Cl
• Canonical SMILES: COC(=O)c1ccccc1OCC1CNCC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-16-13(15)11-4-2-3-5-12(11)17-9-10-6-7-14-8-10;/h2-5,10,14H,6-9H2,1H3;1H
• InChIKey: TZJWDIKDMCPUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyrrolidin-3-ylmethoxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-(pyrrolidin-3-ylmethoxy)benzoate hydrochloride
• Synonyms: Methyl 2-(3-pyrrolidinylmethoxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD13560165
• PubChem SID: 162051041
• PubChem CID: 56829798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7191746
• LogD (pH = 7.4): -1.5605646
• Log P: 1.5203985
• Molar Refractivity: 64.8211 cm^3
• Polarizability: 25.432592 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false