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

• ChemBase ID: 71950
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C1N(CCN(C1)CC(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-5-13(6-8-14)9-10(15)17-4/h5-9H2,1-4H3
• InChIKey: NZVUWEZJFULOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-methoxy-2-oxoethyl)-piperazine-1-carboxylate

Database IDs

• PubChem SID: 162104068
• PubChem CID: 46785870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50747645
• LogD (pH = 7.4): 0.56059057
• Log P: 0.56131154
• Molar Refractivity: 66.5923 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT