tert-butyl (3S)-3-amino-2-oxopyrrolidine-1-carboxylate

• ChemBase ID: 813408
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: N1(C(=O)[C@H](CC1)N)C(=O)OC(C)(C)C
• Canonical SMILES: N[C@H]1CCN(C1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-5-4-6(10)7(11)12/h6H,4-5,10H2,1-3H3/t6-/m0/s1
• InChIKey: BHDGUSNVNKFPSO-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-amino-2-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-amino-2-oxopyrrolidine-1-carboxylate
• Synonyms: (S)-BOC-3-AMINO-2-PYRROLIDINONE

Database IDs

• CAS Number: 92235-34-2

CALCULATED PROPERTIES

• Acid pKa: 18.979948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1684124
• LogD (pH = 7.4): -0.0438478
• Log P: 0.03150807
• Molar Refractivity: 50.3591 cm^3
• Polarizability: 20.132935 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%