(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 47447
• Molecular Formular: C20H21Br2NO5
• Molecular Mass: 515.19244
• Monoisotopic Mass: 512.97864678
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc2c(c1Br)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H21Br2NO5/c1-20(2,3)28-19(26)23-10-13(9-15(23)18(24)25)27-16-7-4-11-8-12(21)5-6-14(11)17(16)22/h4-8,13,15H,9-10H2,1-3H3,(H,24,25)/t13-,15-/m0/s1
• InChIKey: GIDXRFNAKIDFEL-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[(1,6-dibromo-2-naphthyl)oxy]-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD13561305
• PubChem SID: 162052210
• PubChem CID: 56831326

CALCULATED PROPERTIES

• Acid pKa: 3.150819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5761352
• LogD (pH = 7.4): 1.4457877
• Log P: 4.8994875
• Molar Refractivity: 110.333 cm^3
• Polarizability: 44.319492 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false