piperidin-3-ylmethyl 2-methylpropanoate hydrochloride

• ChemBase ID: 45775
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(=O)(OCC1CNCCC1)C(C)C.Cl
• Canonical SMILES: O=C(C(C)C)OCC1CCCNC1.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-8(2)10(12)13-7-9-4-3-5-11-6-9;/h8-9,11H,3-7H2,1-2H3;1H
• InChIKey: NBLFTMKRWXXDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethyl 2-methylpropanoate hydrochloride
• IUPAC Traditional name: piperidin-3-ylmethyl 2-methylpropanoate hydrochloride
• Synonyms: 3-Piperidinylmethyl 2-methylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD13559780
• PubChem SID: 162050538
• PubChem CID: 56829516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.917221
• LogD (pH = 7.4): -1.4016976
• Log P: 1.3119861
• Molar Refractivity: 51.4898 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