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

• ChemBase ID: 47487
• Molecular Formular: C19H26ClNO5
• Molecular Mass: 383.86644
• Monoisotopic Mass: 383.14995062
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C(C)C)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(C)C)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H26ClNO5/c1-11(2)14-8-12(20)6-7-16(14)25-13-9-15(17(22)23)21(10-13)18(24)26-19(3,4)5/h6-8,11,13,15H,9-10H2,1-5H3,(H,22,23)/t13-,15-/m0/s1
• InChIKey: UZRBEHPNMMCPJD-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561345
• PubChem SID: 162052250
• PubChem CID: 56831386

CALCULATED PROPERTIES

• Acid pKa: 3.9004464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6162944
• LogD (pH = 7.4): 1.0081989
• Log P: 4.2215595
• Molar Refractivity: 97.6328 cm^3
• Polarizability: 38.488052 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false