piperidin-3-yl 3-methylbutanoate hydrochloride

• ChemBase ID: 45793
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(=O)(OC1CNCCC1)CC(C)C.Cl
• Canonical SMILES: CC(CC(=O)OC1CCCNC1)C.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-8(2)6-10(12)13-9-4-3-5-11-7-9;/h8-9,11H,3-7H2,1-2H3;1H
• InChIKey: KQYLXUIRMKGCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-yl 3-methylbutanoate hydrochloride
• IUPAC Traditional name: piperidin-3-yl 3-methylbutanoate hydrochloride
• Synonyms: 3-Piperidinyl 3-methylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD13559789
• PubChem SID: 162050556
• PubChem CID: 53409776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6712078
• LogD (pH = 7.4): -0.3925581
• Log P: 1.4558331
• Molar Refractivity: 51.1249 cm^3
• Polarizability: 20.710838 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