tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 69565
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)([C@@H]1NC(=O)CC1)OC(C)(C)C
• Canonical SMILES: O=C([C@H]1CCC(=O)N1)OC(C)(C)C
• InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1
• InChIKey: QXGSPAGZWRTTOT-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate
• Synonyms: tert-Butyl 5-oxo-D-prolinate

Database IDs

• CAS Number: 205524-46-5
• MDL Number: MFCD09261417
• PubChem SID: 162035291
• PubChem CID: 11095297

CALCULATED PROPERTIES

• Acid pKa: 11.31689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3101834
• LogD (pH = 7.4): 0.31013742
• Log P: 0.310184
• Molar Refractivity: 46.6625 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%