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

• ChemBase ID: 799444
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: N1(C[C@H](C[C@H]1C(=O)O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
• InChIKey: BENKAPCDIOILGV-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: N-Boc-cis-4-Hydroxy-L-proline; (2S,4S)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester

Database IDs

• CAS Number: 87691-27-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6426647
• LogD (pH = 7.4): -3.2138205
• Log P: 0.038354035
• Molar Refractivity: 54.3773 cm^3
• Polarizability: 21.618986 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8219287

PROPERTIES

Product Information

• Purity: 98%