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

• ChemBase ID: 21245
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H23NO5/c1-11-5-7-12(8-6-11)22-13-9-14(15(19)20)18(10-13)16(21)23-17(2,3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
• InChIKey: ZKVJBCASIOVKMW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687131
• PubChem SID: 160984552
• PubChem CID: 26192674

CALCULATED PROPERTIES

• Acid pKa: 3.7320416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1180778
• LogD (pH = 7.4): -0.40635207
• Log P: 2.885927
• Molar Refractivity: 83.6784 cm^3
• Polarizability: 32.915905 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false