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

• ChemBase ID: 33341
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CCC(=O)OC)C(C)CCCC1
• Canonical SMILES: COC(=O)CCN1CCCCC1C
• InChI: InChI=1S/C10H19NO2/c1-9-5-3-4-7-11(9)8-6-10(12)13-2/h9H,3-8H2,1-2H3
• InChIKey: PJCRNZVEJBXMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11053035
• PubChem SID: 160996648
• PubChem CID: 416350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0256512
• LogD (pH = 7.4): -0.63421416
• Log P: 1.3180007
• Molar Refractivity: 52.102 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