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

• ChemBase ID: 294928
• Molecular Formular: C17H22INO4
• Molecular Mass: 431.26535
• Monoisotopic Mass: 431.05935619
• SMILES: O=C([C@]1(Cc2ccc(I)cc2)N(C(=O)OC(C)(C)C)CCC1)O
• Canonical SMILES: Ic1ccc(cc1)C[C@@]1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22INO4/c1-16(2,3)23-15(22)19-10-4-9-17(19,14(20)21)11-12-5-7-13(18)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,21)/t17-/m0/s1
• InChIKey: NXSXNFISDKPVCF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1217686-40-2
• MDL Number: MFCD06796820
• PubChem SID: 180680459
• PubChem CID: 7145548

CALCULATED PROPERTIES

• Acid pKa: 3.265186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9882478
• LogD (pH = 7.4): 0.7708437
• Log P: 4.204088
• Molar Refractivity: 95.7542 cm^3
• Polarizability: 37.469543 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%