(2S)-1-benzoyl-2-tert-butyl-3-methylimidazolidin-4-one

• ChemBase ID: 138693
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: CC(C)(C)[C@H]1N(C(=O)CN1C(=O)c1ccccc1)C
• Canonical SMILES: O=C1CN([C@H](N1C)C(C)(C)C)C(=O)c1ccccc1
• InChI: InChI=1S/C15H20N2O2/c1-15(2,3)14-16(4)12(18)10-17(14)13(19)11-8-6-5-7-9-11/h5-9,14H,10H2,1-4H3/t14-/m0/s1
• InChIKey: QMSFVKQUCYMTLD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-benzoyl-2-tert-butyl-3-methylimidazolidin-4-one
• IUPAC Traditional name: (2S)-1-benzoyl-2-tert-butyl-3-methylimidazolidin-4-one
• Synonyms: (S)-1-Benzoyl-2-tert-butyl-3-methyl-4-imidazolidinone; (S)-(+)-1-Benzoyl-2-tert-butyl-3-methyl-4-imidazolidinone; (S)-1-苯甲酰-2-叔丁基-3-甲基-4-咪唑烷酮; (S)-(+)-1-苯甲酰-2-叔丁基-3-甲基-4-咪唑烷酮

Database IDs

• CAS Number: 101055-56-5
• MDL Number: MFCD00040620
• Beilstein Number: 3652381
• PubChem SID: 162232944
• PubChem CID: 688128

CALCULATED PROPERTIES

• Acid pKa: 18.249954
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.166288
• LogD (pH = 7.4): 2.1662881
• Log P: 2.1662881
• Molar Refractivity: 73.5409 cm^3
• Polarizability: 28.37239 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)
• Optical Rotation: [α]26/D +125°, c = 1 in methylene chloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Optical Purity: ee: 99% (GLC)
• Empirical Formula (Hill Notation): C15H20N2O2