tert-butyl (3S)-3-(propan-2-yl)piperazine-1-carboxylate

• ChemBase ID: 799810
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1NCCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H24N2O2/c1-9(2)10-8-14(7-6-13-10)11(15)16-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1
• InChIKey: UHLAQCKNCBYTIF-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(propan-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-isopropylpiperazine-1-carboxylate
• Synonyms: (S)-tert-butyl 3-isopropylpiperazine-1-carboxylate

Database IDs

• CAS Number: 475272-54-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7098952
• LogD (pH = 7.4): 1.0212455
• Log P: 1.8584565
• Molar Refractivity: 63.8583 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%