methyl 3-(2,6-dimethylpiperidin-1-yl)propanoate

• ChemBase ID: 33344
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: N1(CCC(=O)OC)C(CCCC1C)C
• Canonical SMILES: COC(=O)CCN1C(C)CCCC1C
• InChI: InChI=1S/C11H21NO2/c1-9-5-4-6-10(2)12(9)8-7-11(13)14-3/h9-10H,4-8H2,1-3H3
• InChIKey: WQTQTYMJDRTYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,6-dimethylpiperidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(2,6-dimethylpiperidin-1-yl)propanoate
• Synonyms: Methyl 3-(2,6-dimethylpiperidin-1-yl)propanoate

Database IDs

• MDL Number: MFCD11190019
• PubChem SID: 160996651
• PubChem CID: 14810577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6777982
• LogD (pH = 7.4): -0.48876357
• Log P: 1.7345757
• Molar Refractivity: 56.5208 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