tert-butyl 3-bromo-4-oxopyrrolidine-1-carboxylate

• ChemBase ID: 68966
• Molecular Formular: C9H14BrNO3
• Molecular Mass: 264.11636
• Monoisotopic Mass: 263.01570531
• SMILES: N1(CC(C(=O)C1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CN(CC1Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14BrNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3
• InChIKey: JLGDEUGSXALHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-4-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-4-oxopyrrolidine-1-carboxylate
• Synonyms: 1-Boc-3-Bromo-4-oxopyrrolidine; 3-BROMO-4-OXO-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885278-03-5
• MDL Number: MFCD06738526
• PubChem SID: 162034696
• PubChem CID: 45789672

CALCULATED PROPERTIES

• Acid pKa: 16.153671
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6611938
• LogD (pH = 7.4): 1.6611938
• Log P: 1.6611938
• Molar Refractivity: 54.8372 cm^3
• Polarizability: 21.494167 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%