tert-butyl (2S)-2-(thiophen-2-yl)piperazine-1-carboxylate

• ChemBase ID: 805663
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)c1sccc1
• Canonical SMILES: O=C(N1CCNC[C@H]1c1cccs1)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)15-7-6-14-9-10(15)11-5-4-8-18-11/h4-5,8,10,14H,6-7,9H2,1-3H3/t10-/m0/s1
• InChIKey: LNBLYEPFGUKMRT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(thiophen-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(thiophen-2-yl)piperazine-1-carboxylate
• Synonyms: (S)-2-THIOPHEN-2-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47682482
• LogD (pH = 7.4): 2.0055037
• Log P: 2.2515078
• Molar Refractivity: 71.6166 cm^3
• Polarizability: 28.266453 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%