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

• ChemBase ID: 47565
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO5/c1-5-6-13-7-9-14(10-8-13)24-15-11-16(17(21)22)20(12-15)18(23)25-19(2,3)4/h7-10,15-16H,5-6,11-12H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: LTWQZKKJKJRALC-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561422
• PubChem SID: 162052328
• PubChem CID: 56831487

CALCULATED PROPERTIES

• Acid pKa: 3.724068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9995108
• LogD (pH = 7.4): 0.47944823
• Log P: 3.7750645
• Molar Refractivity: 92.8804 cm^3
• Polarizability: 36.581913 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false