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

• ChemBase ID: 795732
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: N1([C@H](C[C@H](C1)O)C(=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-/m1/s1
• InChIKey: BENKAPCDIOILGV-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 135042-12-5

CALCULATED PROPERTIES

• Acid pKa: 3.8219287
• 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

PROPERTIES

Product Information

• Purity: 98%