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

• ChemBase ID: 88511
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1CCN(C[C@@H]1CC)C(=O)OC(C)(C)C
• Canonical SMILES: CC[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-5-9-8-13(7-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: DXJOJUNLMJMJSN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-ethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-ethylpiperazine-1-carboxylate
• Synonyms: tert-Butyl (3R)-3-ethylpiperazine-1-carboxylate; (3R)-3-Ethylpiperazine, N1-BOC protected; (S)-1-BOC-3-ETHYL-PIPERAZINE

Database IDs

• CAS Number: 928025-56-3; 438050-08-9
• PubChem SID: 162075457
• PubChem CID: 24820542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96125734
• LogD (pH = 7.4): 0.77260107
• Log P: 1.4934837
• Molar Refractivity: 59.3867 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%