methyl 3-(4-methylpiperidin-1-yl)propanoate

• ChemBase ID: 123883
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CCC(=O)OC)CCC(CC1)C
• Canonical SMILES: COC(=O)CCN1CCC(CC1)C
• InChI: InChI=1S/C10H19NO2/c1-9-3-6-11(7-4-9)8-5-10(12)13-2/h9H,3-8H2,1-2H3
• InChIKey: PQEAMIADYCKBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methylpiperidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-methylpiperidin-1-yl)propanoate
• Synonyms: methyl 3-(4-methylpiperidin-1-yl)propanoate

Database IDs

• PubChem SID: 162218236
• PubChem CID: 16457129

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1016128
• LogD (pH = 7.4): -0.61372715
• Log P: 1.1884449
• Molar Refractivity: 52.2318 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 29.54 Å^2