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

• ChemBase ID: 47576
• Molecular Formular: C16H20INO5
• Molecular Mass: 433.23817
• Monoisotopic Mass: 433.03862075
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccccc1I
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1I)OC(C)(C)C
• InChI: InChI=1S/C16H20INO5/c1-16(2,3)23-15(21)18-9-10(8-12(18)14(19)20)22-13-7-5-4-6-11(13)17/h4-7,10,12H,8-9H2,1-3H3,(H,19,20)/t10-,12-/m0/s1
• InChIKey: BOYYAMPLRNEQQN-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561433
• PubChem SID: 162052339
• PubChem CID: 56831501

CALCULATED PROPERTIES

• Acid pKa: 3.0885139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92018086
• LogD (pH = 7.4): -0.16164225
• Log P: 3.3014503
• Molar Refractivity: 91.9997 cm^3
• Polarizability: 36.421967 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false