benzyl (2S)-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

• ChemBase ID: 150460
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: CC(C)(C)[C@H]1N(C(=O)CN1C(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(N1CC(=O)N([C@@H]1C(C)(C)C)C)OCc1ccccc1
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)14-17(4)13(19)10-18(14)15(20)21-11-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3/t14-/m0/s1
• InChIKey: TZEQABAXFGVJED-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
• Synonyms: (S)-(-)-1-(Benzyloxycarbonyl)-2-tert-butyl-3-methyl-4-imidazolidinone; (S)-1-Z-2-tert-Butyl-3-methyl-4-imidazolidinone; (S)-1-Z-2-tert-Butyl-3-methyl-4-imidazolidinone; (S)-(-)-1-(Benzyloxycarbonyl)-2-tert-butyl-3-methyl-4-imidazolidinone; (S)-(-)-1-(苄氧羰基)-2-叔丁基-3-甲基-4-咪唑烷酮; (S)-1-Z-2-叔丁基-3-甲基-4-咪唑烷酮; (S)-1-Z-2-叔丁基-3-甲基-4-咪唑烷酮; (S)-(-)-1-(苄氧羰基)-2-叔丁基-3-甲基-4-咪唑烷酮

Database IDs

• CAS Number: 119906-49-9
• MDL Number: MFCD00075098
• Beilstein Number: 5286702
• PubChem SID: 162244621; 24860487
• PubChem CID: 688130

CALCULATED PROPERTIES

• Acid pKa: 18.175354
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.655878
• LogD (pH = 7.4): 2.655878
• Log P: 2.655878
• Molar Refractivity: 79.1066 cm^3
• Polarizability: 31.127777 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85 °C; 83-85 °C(lit.)
• Optical Rotation: [α]20/D -10.5±1°, c = 1% in chloroform; [α]26/D -11.5°, 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (N); 98%
• Grade: puriss.
• Optical Purity: ee: 98% (HPLC)
• Empirical Formula (Hill Notation): C16H22N2O3

DETAILS

Sigma Aldrich - 337579

Packaging
1 g in glass bottle
250 mg in glass bottle