tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate

• ChemBase ID: 63490
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: O=C(N1CCN(CC(=O)OCC)CC1)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4/h5-10H2,1-4H3
• InChIKey: BWRNREIEPIQCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[(ethoxycarbonyl)methyl]-piperazine-1-carboxylate; tert-Butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate; 1-BOC-4-ETHOXYCARBONYLMETHYL PIPERAZINE

Database IDs

• CAS Number: 209667-59-4
• MDL Number: MFCD06795955
• PubChem SID: 162029229
• PubChem CID: 22321826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86167383
• LogD (pH = 7.4): 0.91736126
• Log P: 0.9181195
• Molar Refractivity: 71.3409 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%