(2R)-1-[(tert-butoxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 92533
• Molecular Formular: C10H15NO5
• Molecular Mass: 229.2298
• Monoisotopic Mass: 229.09502259
• SMILES: N1([C@H](CC(=O)C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CN([C@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/t7-/m1/s1
• InChIKey: CKYGSXRXTIKGAJ-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(tert-butoxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid; 1-(tert-Butoxycarbonyl)-4-oxo-L-proline; 4-Oxo-L-proline, N-BOC protected; (2S)-4-Oxopyrrolidine-2-carboxylic acid, N-BOC protected 97%

Database IDs

• CAS Number: 84348-37-8
• MDL Number: MFCD02668169
• PubChem SID: 162079231
• PubChem CID: 41098094

CALCULATED PROPERTIES

• Acid pKa: 3.6930506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2793157
• LogD (pH = 7.4): -2.7820551
• Log P: 0.52620476
• Molar Refractivity: 53.2944 cm^3
• Polarizability: 21.086216 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon