tert-butyl 3-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate

• ChemBase ID: 799273
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-5-18-11(16)8-10-9-15(7-6-14-10)12(17)19-13(2,3)4/h10,14H,5-9H2,1-4H3
• InChIKey: VWQBZJHXQZMMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
• Synonyms: 3-Ethoxycarbonylmethyl-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 849547-86-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.499665
• LogD (pH = 7.4): 0.73130125
• Log P: 0.83185136
• Molar Refractivity: 70.4158 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%