benzyl 2-methylpiperazine-1-carboxylate

• ChemBase ID: 77814
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)OCc2ccccc2)CCNCC1C
• Canonical SMILES: CC1CNCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c1-11-9-14-7-8-15(11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
• InChIKey: KKBYAYOFCRJQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104395
• PubChem CID: 22507589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7366606
• LogD (pH = 7.4): 0.9921249
• Log P: 1.6414747
• Molar Refractivity: 65.6697 cm^3
• Polarizability: 25.9112 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant