ethyl 2-(3-methylpiperidin-1-yl)propanoate

• ChemBase ID: 33342
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: N1(C(C(=O)OCC)C)CC(CCC1)C
• Canonical SMILES: CCOC(=O)C(N1CCCC(C1)C)C
• InChI: InChI=1S/C11H21NO2/c1-4-14-11(13)10(3)12-7-5-6-9(2)8-12/h9-10H,4-8H2,1-3H3
• InChIKey: GKPBXOVUKKLFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methylpiperidin-1-yl)propanoate
• IUPAC Traditional name: ethyl 2-(3-methylpiperidin-1-yl)propanoate
• Synonyms: Ethyl 2-(3-methylpiperidin-1-yl)propanoate

Database IDs

• MDL Number: MFCD11053044
• PubChem SID: 160996649
• PubChem CID: 25219169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19426247
• LogD (pH = 7.4): 1.5012076
• Log P: 1.954958
• Molar Refractivity: 56.6979 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false