pyrrolidin-3-ylmethyl propanoate hydrochloride

• ChemBase ID: 45762
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(OCC1CNCC1)CC.Cl
• Canonical SMILES: CCC(=O)OCC1CNCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-8(10)11-6-7-3-4-9-5-7;/h7,9H,2-6H2,1H3;1H
• InChIKey: OSLGLBWRJZNILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559773
• PubChem SID: 162050525
• PubChem CID: 53409849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9160435
• LogD (pH = 7.4): -2.8092434
• Log P: 0.32443118
• Molar Refractivity: 42.3143 cm^3
• Polarizability: 17.03371 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