benzyl 4-{3-[(tert-butoxy)carbonyl]-2-oxoimidazolidin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 112942
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: N1(C(=O)N(CC1)C1CCN(C(=O)OCc2ccccc2)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCN(C1=O)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)24-14-13-23(18(24)25)17-9-11-22(12-10-17)19(26)28-15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
• InChIKey: JKGURJFEDPZIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-{3-[(tert-butoxy)carbonyl]-2-oxoimidazolidin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-[3-(tert-butoxycarbonyl)-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
• Synonyms: benzyl 4-{3-[(tert-butoxy)carbonyl]-2-oxoimidazolidin-1-yl}piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD19381742
• PubChem SID: 162097828
• PubChem CID: 66545128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3949933
• LogD (pH = 7.4): 2.3949933
• Log P: 2.3949933
• Molar Refractivity: 106.8173 cm^3
• Polarizability: 41.554478 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 117 °C

Product Information

• Purity: >95%