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

• ChemBase ID: 152519
• 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-/m1/s1
• InChIKey: HJJLVATZPPJBNG-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119838-44-7
• MDL Number: MFCD00075100
• Beilstein Number: 4907143
• PubChem SID: 24849366; 162246664
• PubChem CID: 688133

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; 68-70 °C(lit.)
• Optical Rotation: [α]20/D +14±1°, 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)
• Empirical Formula (Hill Notation): C13H24N2O3

DETAILS

Sigma Aldrich - 15372

Other Notes
Chiral glycine derivative used for the synthesis of amino acids1,2,3
Packaging
1 g in glass bottle