tert-butyl (3S)-3-[(2S)-butan-2-yl]piperazine-1-carboxylate

• ChemBase ID: 806799
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)[C@@H](C)CC
• Canonical SMILES: CC[C@@H]([C@@H]1NCCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-6-10(2)11-9-15(8-7-14-11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t10-,11+/m0/s1
• InChIKey: HKBHWTZBSJEWCD-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(2S)-butan-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-[(2S)-butan-2-yl]piperazine-1-carboxylate
• Synonyms: (S)-3-((S)-SEC-BUTYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 1240587-21-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27240992
• LogD (pH = 7.4): 1.4581143
• Log P: 2.3030252
• Molar Refractivity: 68.4593 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: 98%