tert-butyl 3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidine-1-carboxylate

• ChemBase ID: 274184
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: N1(C(=O)N(C(C1=O)(C)C)CC#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CCN1C(=O)N(C(=O)C1(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O4/c1-11(2,3)19-10(18)15-8(16)12(4,5)14(7-6-13)9(15)17/h7H2,1-5H3
• InChIKey: IHJJXOKHRFPVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidine-1-carboxylate
• Synonyms: tert-butyl 3-(cyanomethyl)-4,4-dimethyl-2,5-dioxoimidazolidine-1-carboxylate

Database IDs

• MDL Number: MFCD18838742
• PubChem SID: 164330094
• PubChem CID: 54593059

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.972777
• LogD (pH = 7.4): 0.972777
• Log P: 0.972777
• Molar Refractivity: 65.209 cm^3
• Polarizability: 25.277802 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%