tert-butyl (2R)-2-benzyl-4-oxopyrrolidine-1-carboxylate

• ChemBase ID: 88267
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(CC(=O)C[C@H]1Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1C[C@H](N(C1)C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-11-14(18)10-13(17)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m1/s1
• InChIKey: BMGZKXBNDSMHNM-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-benzyl-4-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-benzyl-4-oxopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (2R)-2-benzyl-4-oxopyrrolidine-1-carboxylate; (2R)-2-Benzyl-1-(tert-butoxycarbonyl)-4-oxopyrrolidine; (2R)-2-Benzyl-4-oxopyrrolidine, N-BOC protected; tert-Butyl (2S)-2-benzyl-4-oxopyrrolidine-1-carboxylate; (2S)-2-Benzyl-1-(tert-butoxycarbonyl)-4-oxopyrrolidine; (2S)-2-Benzyl-4-oxopyrrolidine, N-BOC protected

Database IDs

• MDL Number: MFCD12028673; MFCD12028674
• PubChem SID: 162075246
• PubChem CID: 45933880

CALCULATED PROPERTIES

• Acid pKa: 18.00951
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9091666
• LogD (pH = 7.4): 2.9091666
• Log P: 2.9091666
• Molar Refractivity: 76.5023 cm^3
• Polarizability: 29.98866 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant