methyl 2-(1-methylpiperidin-4-yl)acetate

• ChemBase ID: 249019
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CC1CCN(CC1)C
• InChI: InChI=1S/C9H17NO2/c1-10-5-3-8(4-6-10)7-9(11)12-2/h8H,3-7H2,1-2H3
• InChIKey: BMFMUHLTSDBYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-methylpiperidin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(1-methylpiperidin-4-yl)acetate
• Synonyms: methyl 2-(1-methylpiperidin-4-yl)acetate

Database IDs

• MDL Number: MFCD12756507
• PubChem SID: 164304929
• PubChem CID: 19425952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.585486
• LogD (pH = 7.4): -0.9763479
• Log P: 0.59777564
• Molar Refractivity: 47.7142 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%