tert-butyl (2S)-2-ethylpiperazine-1-carboxylate

• ChemBase ID: 63845
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N1[C@H](CNCC1)CC)OC(C)(C)C
• Canonical SMILES: CC[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-5-9-8-12-6-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: CTCGRXDGXGUOTE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-ethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-ethylpiperazine-1-carboxylate
• Synonyms: (S)-tert-Butyl 2-ethylpiperazine-1-carboxylate; (S)-1-Boc-2-Ethylpiperazine

Database IDs

• CAS Number: 325145-35-5
• MDL Number: MFCD07772100
• PubChem SID: 162029584
• PubChem CID: 17750462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8841024
• LogD (pH = 7.4): 0.84462816
• 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: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%