tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate

• ChemBase ID: 293803
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: CC(C)C[C@H]1N(C(=O)OC(C)(C)C)CCNC1
• Canonical SMILES: CC(C[C@@H]1CNCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-10(2)8-11-9-14-6-7-15(11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m1/s1
• InChIKey: WXGGVOBNOVOVAM-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate
• Synonyms: (R)-1-Boc-2-Isobutylpiperazine

Database IDs

• CAS Number: 1217599-13-7
• MDL Number: MFCD07772099
• PubChem SID: 180679334
• PubChem CID: 44630735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15178743
• LogD (pH = 7.4): 1.5768701
• Log P: 2.2250714
• Molar Refractivity: 68.5363 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%