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

• ChemBase ID: 47435
• Molecular Formular: C17H22BrNO6
• Molecular Mass: 416.26368
• Monoisotopic Mass: 415.06304943
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)OC
• Canonical SMILES: COc1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22BrNO6/c1-17(2,3)25-16(22)19-9-11(8-13(19)15(20)21)24-14-6-5-10(23-4)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
• InChIKey: LGYXPIFCCHJFHZ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561293
• PubChem SID: 162052198
• PubChem CID: 56831308

CALCULATED PROPERTIES

• Acid pKa: 2.9030097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43348336
• LogD (pH = 7.4): -0.50144684
• Log P: 2.983587
• Molar Refractivity: 92.7232 cm^3
• Polarizability: 36.629116 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false