tert-butyl 2-oxo-3-(piperidin-4-yl)imidazolidine-1-carboxylate

• ChemBase ID: 112946
• Molecular Formular: C13H23N3O3
• Molecular Mass: 269.34002
• Monoisotopic Mass: 269.17394161
• SMILES: N1(C(=O)N(CC1)C1CCNCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(C1=O)C1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)16-9-8-15(11(16)17)10-4-6-14-7-5-10/h10,14H,4-9H2,1-3H3
• InChIKey: DUEFQMDXZFHXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxo-3-(piperidin-4-yl)imidazolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxo-3-(piperidin-4-yl)imidazolidine-1-carboxylate
• Synonyms: tert-butyl 2-oxo-3-(piperidin-4-yl)imidazolidine-1-carboxylate

Database IDs

• MDL Number: MFCD19381746
• PubChem SID: 162098277
• PubChem CID: 66545143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7788749
• LogD (pH = 7.4): -2.0939264
• Log P: 0.44128668
• Molar Refractivity: 71.0152 cm^3
• Polarizability: 27.89546 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C

Product Information

• Purity: >95%