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

• ChemBase ID: 47432
• Molecular Formular: C10H20ClNO3
• Molecular Mass: 237.7237
• Monoisotopic Mass: 237.11317119
• SMILES: C(=O)(CCOCC1CNCCC1)OC.Cl
• Canonical SMILES: COC(=O)CCOCC1CCCNC1.Cl
• InChI: InChI=1S/C10H19NO3.ClH/c1-13-10(12)4-6-14-8-9-3-2-5-11-7-9;/h9,11H,2-8H2,1H3;1H
• InChIKey: KXBVWTYUBIVGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidin-3-ylmethoxy)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(piperidin-3-ylmethoxy)propanoate hydrochloride
• Synonyms: Methyl 3-(3-piperidinylmethoxy)propanoate hydrochloride

Database IDs

• MDL Number: MFCD13561290
• PubChem SID: 162052195
• PubChem CID: 56831302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.097877
• LogD (pH = 7.4): -2.5829365
• Log P: 0.1313552
• Molar Refractivity: 53.4412 cm^3
• Polarizability: 21.421143 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false