piperidin-4-ylmethyl 3-methylbutanoate hydrochloride

• ChemBase ID: 45797
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: C(=O)(OCC1CCNCC1)CC(C)C.Cl
• Canonical SMILES: CC(CC(=O)OCC1CCNCC1)C.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-9(2)7-11(13)14-8-10-3-5-12-6-4-10;/h9-10,12H,3-8H2,1-2H3;1H
• InChIKey: IEUOGSRLKDVTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethyl 3-methylbutanoate hydrochloride
• IUPAC Traditional name: piperidin-4-ylmethyl 3-methylbutanoate hydrochloride
• Synonyms: 4-Piperidinylmethyl 3-methylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD13559793
• PubChem SID: 162050560
• PubChem CID: 56829532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.77239
• LogD (pH = 7.4): -1.3116184
• Log P: 1.4590309
• Molar Refractivity: 56.1637 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