pyrrolidin-3-yl 2-methylpropanoate hydrochloride

• ChemBase ID: 45781
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(OC1CCNC1)C(C)C.Cl
• Canonical SMILES: O=C(C(C)C)OC1CNCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-6(2)8(10)11-7-3-4-9-5-7;/h6-7,9H,3-5H2,1-2H3;1H
• InChIKey: SOKJWZJAPHLXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559786
• PubChem SID: 162050544
• PubChem CID: 53409818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4735518
• LogD (pH = 7.4): -1.8419218
• Log P: 0.7498689
• Molar Refractivity: 41.9052 cm^3
• Polarizability: 17.03371 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