tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate

• ChemBase ID: 799812
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NCCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-10(2)8-11-9-15(7-6-14-11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1
• InChIKey: LSZJZDBPJNYEIE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate
• Synonyms: (S)-tert-butyl 3-isobutylpiperazine-1-carboxylate

Database IDs

• CAS Number: 928025-62-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23888414
• LogD (pH = 7.4): 1.4952272
• Log P: 2.2250714
• Molar Refractivity: 68.5363 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: 97%