methyl 3-(piperidin-3-yloxy)propanoate hydrochloride

• ChemBase ID: 47430
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C(=O)(CCOC1CNCCC1)OC.Cl
• Canonical SMILES: COC(=O)CCOC1CCCNC1.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-12-9(11)4-6-13-8-3-2-5-10-7-8;/h8,10H,2-7H2,1H3;1H
• InChIKey: YZGHVMSITZBVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidin-3-yloxy)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(piperidin-3-yloxy)propanoate hydrochloride
• Synonyms: Methyl 3-(3-piperidinyloxy)propanoate hydrochloride

Database IDs

• MDL Number: MFCD13561288
• PubChem SID: 162052193
• PubChem CID: 56831300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1038418
• LogD (pH = 7.4): -2.1155915
• Log P: 0.086600654
• Molar Refractivity: 48.5012 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false