tert-butyl (2R,5R)-2,5-diethylpiperazine-1-carboxylate

• ChemBase ID: 806079
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: [C@H]1(CN[C@@H](CN1C(=O)OC(C)(C)C)CC)CC
• Canonical SMILES: CC[C@@H]1CN[C@@H](CN1C(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C13H26N2O2/c1-6-10-9-15(11(7-2)8-14-10)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t10-,11-/m1/s1
• InChIKey: CDKIKMMLXSNKCO-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R,5R)-2,5-diethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R,5R)-2,5-diethylpiperazine-1-carboxylate
• Synonyms: (2R,5R)-2,5-DIETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 1240584-68-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1414946
• LogD (pH = 7.4): 1.5891522
• Log P: 2.4325812
• Molar Refractivity: 68.3295 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: 98%