benzyl 2-ethylpiperazine-1-carboxylate

• ChemBase ID: 77815
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(CCNCC1CC)C(=O)OCc1ccccc1
• Canonical SMILES: CCC1CNCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c1-2-13-10-15-8-9-16(13)14(17)18-11-12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3
• InChIKey: VIUQBJBRYSNMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-ethylpiperazine-1-carboxylate
• IUPAC Traditional name: benzyl 2-ethylpiperazine-1-carboxylate
• Synonyms: Benzyl 2-ethylpiperazine-1-carboxylate; 2-Ethylpiperazine, N1-CBZ protected

Database IDs

• PubChem SID: 162104428
• PubChem CID: 44118662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21358904
• LogD (pH = 7.4): 1.5151416
• Log P: 2.1639972
• Molar Refractivity: 70.1937 cm^3
• Polarizability: 27.752748 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant