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

• ChemBase ID: 149943
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: CC(C)(C)[C@H]1N(C(=O)CN1C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(N1CC(=O)N([C@@H]1C(C)(C)C)C)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O3/c1-12(2,3)10-14(7)9(16)8-15(10)11(17)18-13(4,5)6/h10H,8H2,1-7H3/t10-/m0/s1
• InChIKey: HJJLVATZPPJBNG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
• Synonyms: (S)-(-)-1-(tert-Butoxycarbonyl)-2-tert-butyl-3-methyl-4-imidazolidinone; (S)-(-)-1-Boc-2-tert-butyl-3-methyl-4-imidazolidinone; (S)-(-)-1-(叔丁氧羰基)-2-叔丁基-3-甲基-4-咪唑烷酮; (S)-(-)-1-Boc-2-叔丁基-3-甲基-4-咪唑烷酮

Database IDs

• CAS Number: 119838-38-9
• MDL Number: MFCD00075101
• Beilstein Number: 4907144
• PubChem SID: 162244105; 24849368; 24860488
• PubChem CID: 688132

CALCULATED PROPERTIES

• Acid pKa: 18.175348
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9853646
• LogD (pH = 7.4): 1.9853646
• Log P: 1.9853646
• Molar Refractivity: 68.2996 cm^3
• Polarizability: 27.082884 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69 °C; 67-69 °C(lit.)
• Optical Rotation: [α]20/D -14±1°, c = 1% in methylene chloride; [α]25/D -14°, 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% (T); 99%
• Grade: puriss.
• Optical Purity: ee: 99% (GLC)
• Empirical Formula (Hill Notation): C13H24N2O3

DETAILS

Sigma Aldrich - 337595

Packaging
1 g in glass bottle
250 mg in glass bottle