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

• ChemBase ID: 34499
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CC(=O)OCC)CC(CCC1)C
• Canonical SMILES: CCOC(=O)CN1CCCC(C1)C
• InChI: InChI=1S/C10H19NO2/c1-3-13-10(12)8-11-6-4-5-9(2)7-11/h9H,3-8H2,1-2H3
• InChIKey: SKYKHZRXTOJHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06081104
• PubChem SID: 160997806
• PubChem CID: 22197786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.472192
• LogD (pH = 7.4): 1.1037203
• Log P: 1.3861938
• Molar Refractivity: 52.204 cm^3
• Polarizability: 20.710838 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