tert-butyl 4-(2H5)ethylpiperazine-1-carboxylate

• ChemBase ID: 162579
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1N(CCN(C1)CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-5-12-6-8-13(9-7-12)10(14)15-11(2,3)4/h5-9H2,1-4H3
• InChIKey: PJXNBNQHRGADDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(^2H₅)ethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(^2H₅)ethylpiperazine-1-carboxylate
• Synonyms: 4-Ethyl-1-piperazinecarboxylic Acid-d5 1,1-Dimethylethyl Ester; N-Boc-N'-ethyl-piperazine-d5

Database IDs

• PubChem SID: 162256714
• PubChem CID: 71314163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.36689883
• LogD (pH = 7.4): 1.0976921
• Log P: 1.2942421
• Molar Refractivity: 60.4872 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B655862

An intermediate in the production of labelled Enrofloxacin.