tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate

• ChemBase ID: 796504
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-13-8-9(14)7-10(15)17-4/h9,13H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: XFNONNLAJOFYHF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
• Synonyms: (S)-tert-Butyl 2-(2-Methoxy-2-oxoethyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1262892-01-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2808907
• LogD (pH = 7.4): 0.23745577
• Log P: 0.4750434
• Molar Refractivity: 65.6672 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%