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

• ChemBase ID: 294927
• Molecular Formular: C17H22INO4
• Molecular Mass: 431.26535
• Monoisotopic Mass: 431.05935619
• SMILES: O=C([C@H]1N(C(=O)OC(C)(C)C)C[C@H](Cc2ccccc2I)C1)O
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)Cc1ccccc1I)OC(C)(C)C
• InChI: InChI=1S/C17H22INO4/c1-17(2,3)23-16(22)19-10-11(9-14(19)15(20)21)8-12-6-4-5-7-13(12)18/h4-7,11,14H,8-10H2,1-3H3,(H,20,21)/t11-,14+/m1/s1
• InChIKey: HBWLCAGHSYMYMX-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-(tert-Butoxycarbonyl)-4-(2-iodobenzyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 959573-29-6
• MDL Number: MFCD06659436
• PubChem SID: 180680458
• PubChem CID: 2762041

CALCULATED PROPERTIES

• Acid pKa: 3.3206534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.895104
• LogD (pH = 7.4): 0.63669765
• Log P: 4.0583415
• Molar Refractivity: 95.5895 cm^3
• Polarizability: 37.470913 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%