(2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 47469
• Molecular Formular: C25H30BrNO5
• Molecular Mass: 504.4134
• Monoisotopic Mass: 503.13073507
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)C(c1ccccc1)(C)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1Br)C(c1ccccc1)(C)C)OC(C)(C)C
• InChI: InChI=1S/C25H30BrNO5/c1-24(2,3)32-23(30)27-15-18(14-20(27)22(28)29)31-21-12-11-17(13-19(21)26)25(4,5)16-9-7-6-8-10-16/h6-13,18,20H,14-15H2,1-5H3,(H,28,29)/t18-,20-/m0/s1
• InChIKey: DDBIPUKLWXGZCV-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-4-[2-Bromo-4-(1-methyl-1-phenylethyl)pheno xy]-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxyli

Database IDs

• MDL Number: MFCD13561327
• PubChem SID: 162052232
• PubChem CID: 56831359

CALCULATED PROPERTIES

• Acid pKa: 3.0390365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3932478
• LogD (pH = 7.4): 2.3503478
• Log P: 5.8201184
• Molar Refractivity: 135.5153 cm^3
• Polarizability: 48.9244 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false