tert-butyl (3S)-3-tert-butylpiperazine-1-carboxylate

• ChemBase ID: 806035
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(N1CCN[C@H](C1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O2/c1-12(2,3)10-9-15(8-7-14-10)11(16)17-13(4,5)6/h10,14H,7-9H2,1-6H3/t10-/m1/s1
• InChIKey: LCTYDUNZQLEACC-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-tert-butylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-tert-butylpiperazine-1-carboxylate
• Synonyms: (S)-3-TERT-BUTYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 1007112-88-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24964936
• LogD (pH = 7.4): 1.4847419
• Log P: 2.2364573
• Molar Refractivity: 68.2564 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%