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

• ChemBase ID: 274973
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(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)
• InChIKey: BENKAPCDIOILGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: N-Boc-trans-4-Hydroxy-L-proline; 1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 13726-69-7
• MDL Number: MFCD00053370; MFCD00794625
• PubChem SID: 164330883
• PubChem CID: 335255

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

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%; 97%