benzyl N-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]carbamate

• ChemBase ID: 815597
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N(C(=O)OCc1ccccc1)[C@@H]1C(=O)N(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C(N[C@H]1CC(=O)N(C1=O)C(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)18-13(19)9-12(14(18)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)/t12-/m0/s1
• InChIKey: UWPZLUAYYYZRAG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]carbamate
• Synonyms: (S)-benzyl 1-tert-butyl-2,5-dioxopyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 348165-28-6

CALCULATED PROPERTIES

• Acid pKa: 13.080528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6247348
• LogD (pH = 7.4): 1.6247342
• Log P: 1.6247348
• Molar Refractivity: 79.6594 cm^3
• Polarizability: 31.230043 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%