ethyl 4-(2-formylphenyl)piperazine-1-carboxylate

• ChemBase ID: 86220
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)OCC)CCN(c2ccccc2C=O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccccc1C=O
• InChI: InChI=1S/C14H18N2O3/c1-2-19-14(18)16-9-7-15(8-10-16)13-6-4-3-5-12(13)11-17/h3-6,11H,2,7-10H2,1H3
• InChIKey: ZFLSWDNEJXYCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-formylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-formylphenyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(2-formylphenyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD00662553
• PubChem SID: 162073336
• PubChem CID: 2798046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8438857
• LogD (pH = 7.4): 1.8439047
• Log P: 1.843905
• Molar Refractivity: 73.7641 cm^3
• Polarizability: 27.443178 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true