benzyl (3R)-3-methylpiperazine-1-carboxylate

• ChemBase ID: 294027
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: O=C(N1C[C@@H](C)NCC1)OCc1ccccc1
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m1/s1
• InChIKey: JRPIQMPFKMFAOX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-3-methylpiperazine-1-carboxylate
• IUPAC Traditional name: benzyl (3R)-3-methylpiperazine-1-carboxylate
• Synonyms: (R)-Benzyl 3-methylpiperazine-1-carboxylate

Database IDs

• CAS Number: 623586-00-5
• PubChem SID: 180679558
• PubChem CID: 40424842

CALCULATED PROPERTIES

• 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
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70322555
• LogD (pH = 7.4): 1.0217509
• Log P: 1.6414747

PROPERTIES

Product Information

• Purity: 95+%