(2S,3S)-1-[(tert-butoxy)carbonyl]-3-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 39114
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: C1CN([C@@H]([C@H]1O)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@H]1CCN([C@@H]1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-4-6(12)7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
• InChIKey: JLDHXHPQMBNKMC-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-1-[(tert-butoxy)carbonyl]-3-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,3S)-1-(tert-butoxycarbonyl)-3-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: Boc-trans-3-hydroxy-L-proline

Database IDs

• CAS Number: 187039-57-2
• MDL Number: MFCD04974546
• PubChem SID: 161002421
• PubChem CID: 14037017

CALCULATED PROPERTIES

• Acid pKa: 3.7863264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.677049
• LogD (pH = 7.4): -3.2302547
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false