benzyl 3-ethylpiperazine-1-carboxylate

• ChemBase ID: 77818
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)OCc2ccccc2)CCNC(C1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c1-2-13-10-16(9-8-15-13)14(17)18-11-12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3
• InChIKey: QTRLCDJCCBXKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-ethylpiperazine-1-carboxylate
• IUPAC Traditional name: benzyl 3-ethylpiperazine-1-carboxylate
• Synonyms: Benzyl 3-ethylpiperazine-1-carboxylate; 3-Ethylpiperazine, N1-CBZ protected

Database IDs

• PubChem SID: 162103898
• PubChem CID: 20254271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29074398
• LogD (pH = 7.4): 1.4431144
• 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