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

• ChemBase ID: 39136
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: C1N([C@H](C[C@@H]1O)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+/m0/s1
• InChIKey: BENKAPCDIOILGV-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: Boc-D-Hyp-OH; 1-tert-Butoxycarbonyl-(2R,4S)-4-hydroxypyrrolidine-2-carboxylic acid; N-Boc-trans-4-hydroxy-D-proline; (2R,4S)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid; Boc-trans-4-Hydroxy-D-proline; N-Boc-反式-4-羟基-D-脯氨酸

Database IDs

• CAS Number: 147266-92-0
• MDL Number: MFCD01861341
• PubChem SID: 161002443
• PubChem CID: 688615

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: ca 123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%; 99%