methyl 2-(4-methylpiperazin-1-yl)acetate

• ChemBase ID: 123946
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(CC(=O)OC)CCN(CC1)C
• Canonical SMILES: COC(=O)CN1CCN(CC1)C
• InChI: InChI=1S/C8H16N2O2/c1-9-3-5-10(6-4-9)7-8(11)12-2/h3-7H2,1-2H3
• InChIKey: LGFZMXDFNYFURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylpiperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-methylpiperazin-1-yl)acetate
• Synonyms: methyl 2-(4-methylpiperazin-1-yl)acetate

Database IDs

• PubChem SID: 162218299
• PubChem CID: 6422228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6034384
• LogD (pH = 7.4): -0.8756011
• Log P: -0.3388336
• Molar Refractivity: 46.8919 cm^3
• Polarizability: 18.562765 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true