(3R,4R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3,4-dicarboxylic acid

• ChemBase ID: 246991
• Molecular Formular: C11H17NO6
• Molecular Mass: 259.25578
• Monoisotopic Mass: 259.10558727
• SMILES: [C@H]1([C@H](CN(C(=O)OC(C)(C)C)C1)C(=O)O)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C(=O)O)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-4-6(8(13)14)7(5-12)9(15)16/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-/m0/s1
• InChIKey: CEWHNBGJGPXFED-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3,4-dicarboxylic acid
• IUPAC Traditional name: (3R,4R)-1-(tert-butoxycarbonyl)pyrrolidine-3,4-dicarboxylic acid
• Synonyms: trans-1-[(tert-butoxy)carbonyl]pyrrolidine-3,4-dicarboxylic acid

Database IDs

• MDL Number: MFCD15111972
• PubChem SID: 164302901
• PubChem CID: 57723132

CALCULATED PROPERTIES

• Acid pKa: 3.759334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6730759
• LogD (pH = 7.4): -4.666996
• Log P: 0.253416
• Molar Refractivity: 59.4013 cm^3
• Polarizability: 23.431265 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.221

Product Information

• Purity: 95%