tert-butyl (2R)-4-oxo-2-(propan-2-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 92447
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(CC(=O)C[C@@H]1C(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1C[C@@H](N(C1)C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C12H21NO3/c1-8(2)10-6-9(14)7-13(10)11(15)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t10-/m1/s1
• InChIKey: NPZQBWOKRKDZQZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-4-oxo-2-(propan-2-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-isopropyl-4-oxopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (2R)-2-isopropyl-4-oxopyrrolidine-1-carboxylate; (2R)-2-Isopropyl-4-oxopyrrolidine, N-BOC protected 97%

Database IDs

• MDL Number: MFCD08056352
• PubChem SID: 162079145
• PubChem CID: 26967717

CALCULATED PROPERTIES

• Acid pKa: 18.186964
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1403353
• LogD (pH = 7.4): 2.1403353
• Log P: 2.1403353
• Molar Refractivity: 60.8789 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant