methyl 3-(2-ethylpiperidin-1-yl)propanoate

• ChemBase ID: 38099
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C1(CCCCN1CCC(=O)OC)CC
• Canonical SMILES: CCC1CCCCN1CCC(=O)OC
• InChI: InChI=1S/C11H21NO2/c1-3-10-6-4-5-8-12(10)9-7-11(13)14-2/h10H,3-9H2,1-2H3
• InChIKey: LELFTYBWHOFPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-ethylpiperidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(2-ethylpiperidin-1-yl)propanoate
• Synonyms: Methyl 3-(2-ethylpiperidin-1-yl)propanoate

Database IDs

• MDL Number: MFCD11618390
• PubChem SID: 161001406
• PubChem CID: 25220822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5732416
• LogD (pH = 7.4): -0.3899327
• Log P: 1.8405231
• Molar Refractivity: 56.626 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false