tert-butyl 3-oxo-octahydroimidazolidino[1,5-a]piperazine-7-carboxylate

• ChemBase ID: 285601
• Molecular Formular: C11H19N3O3
• Molecular Mass: 241.28686
• Monoisotopic Mass: 241.14264148
• SMILES: N12C(=O)NCC1CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCN2C(C1)CNC2=O)OC(C)(C)C
• InChI: InChI=1S/C11H19N3O3/c1-11(2,3)17-10(16)13-4-5-14-8(7-13)6-12-9(14)15/h8H,4-7H2,1-3H3,(H,12,15)
• InChIKey: DGPLYBDSJHLYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-octahydroimidazolidino[1,5-a]piperazine-7-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-hexahydroimidazolidino[1,5-a]piperazine-7-carboxylate
• Synonyms: tert-butyl 1-oxo-octahydroimidazolidino[1,5-a]piperazine-5-carboxylate

Database IDs

• MDL Number: MFCD18711442
• PubChem SID: 180671132
• PubChem CID: 49844842

CALCULATED PROPERTIES

• Acid pKa: 13.973179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.057298854
• LogD (pH = 7.4): -0.05729894
• Log P: -0.05729884
• Molar Refractivity: 61.2844 cm^3
• Polarizability: 23.865307 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%