tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate

• ChemBase ID: 797077
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)CCO
• Canonical SMILES: OCC[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-6-5-12-8-9(13)4-7-14/h9,12,14H,4-8H2,1-3H3/t9-/m0/s1
• InChIKey: OOZBHDCFUFVAOH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 169448-17-3

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.1219926
• LogD (pH = 7.4): -0.45015022
• Log P: -0.015988974
• Molar Refractivity: 61.2718 cm^3
• Polarizability: 24.335554 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.920818
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 97%