2-(piperidin-4-yl)ethyl 2-methylpropanoate hydrochloride

• ChemBase ID: 45777
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: C(=O)(C(C)C)OCCC1CCNCC1.Cl
• Canonical SMILES: O=C(C(C)C)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-9(2)11(13)14-8-5-10-3-6-12-7-4-10;/h9-10,12H,3-8H2,1-2H3;1H
• InChIKey: XUONPHFKWUBKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)ethyl 2-methylpropanoate hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)ethyl 2-methylpropanoate hydrochloride
• Synonyms: 2-(4-Piperidinyl)ethyl 2-methylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD13559782
• PubChem SID: 162050540
• PubChem CID: 56829520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5945414
• LogD (pH = 7.4): -1.1381514
• Log P: 1.6370443
• Molar Refractivity: 56.2666 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false