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

• ChemBase ID: 799443
• 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-/m0/s1
• InChIKey: CKYGSXRXTIKGAJ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid
• Synonyms: (S)-1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 84348-37-8

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

Product Information

• Purity: 98%