tert-butyl 4-(2-oxopropyl)piperazine-1-carboxylate

• ChemBase ID: 116066
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N1CCN(CC(=O)C)CC1)OC(C)(C)C
• Canonical SMILES: CC(=O)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-10(15)9-13-5-7-14(8-6-13)11(16)17-12(2,3)4/h5-9H2,1-4H3
• InChIKey: ZJDUNJBZHOOJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19324555
• PubChem SID: 162100877
• PubChem CID: 20294512

CALCULATED PROPERTIES

• Acid pKa: 18.515394
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5514449
• LogD (pH = 7.4): 0.7419822
• Log P: 0.745043
• Molar Refractivity: 65.3743 cm^3
• Polarizability: 25.62741 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.442

Product Information

• Purity: 95+%