(2R)-1-({[(tert-butoxy)carbonyl]amino}carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 796510
• Molecular Formular: C11H18N2O5
• Molecular Mass: 258.27102
• Monoisotopic Mass: 258.12157169
• SMILES: N1(CCC[C@@H]1C(=O)O)C(=O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)12-9(16)13-6-4-5-7(13)8(14)15/h7H,4-6H2,1-3H3,(H,14,15)(H,12,16,17)/t7-/m1/s1
• InChIKey: IDNOSFALJRYRDW-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-({[(tert-butoxy)carbonyl]amino}carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{[(tert-butoxycarbonyl)amino]carbonyl}pyrrolidine-2-carboxylic acid
• Synonyms: Boc-D-Proline aMide

Database IDs

• CAS Number: 70138-72-6

CALCULATED PROPERTIES

• Acid pKa: 3.8016796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8598768
• LogD (pH = 7.4): -2.4530945
• Log P: 0.8411144
• Molar Refractivity: 61.302 cm^3
• Polarizability: 24.06846 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%