tert-butyl N-[2-oxo-2-(piperazin-1-yl)ethyl]carbamate

• ChemBase ID: 282439
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: N1(C(=O)CNC(=O)OC(C)(C)C)CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)13-8-9(15)14-6-4-12-5-7-14/h12H,4-8H2,1-3H3,(H,13,16)
• InChIKey: PVPLWNKSNCRQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-oxo-2-(piperazin-1-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-oxo-2-(piperazin-1-yl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-oxo-2-(piperazin-1-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD06796416
• PubChem SID: 180667970
• PubChem CID: 17750349

CALCULATED PROPERTIES

• Acid pKa: 13.830419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.825731
• LogD (pH = 7.4): -1.111689
• Log P: -0.550897
• Molar Refractivity: 63.2474 cm^3
• Polarizability: 24.94813 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.754

Product Information

• Purity: 95%