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

• ChemBase ID: 21200
• 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)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1C)OC(C)(C)C
• InChI: InChI=1S/C17H23NO5/c1-11-7-5-6-8-14(11)22-12-9-13(15(19)20)18(10-12)16(21)23-17(2,3)4/h5-8,12-13H,9-10H2,1-4H3,(H,19,20)/t12-,13-/m0/s1
• InChIKey: NNYBPYGAJNJRLN-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687129
• PubChem SID: 160984507
• PubChem CID: 26192583

CALCULATED PROPERTIES

• Acid pKa: 3.8940735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.274519
• LogD (pH = 7.4): -0.33071595
• Log P: 2.885927
• Molar Refractivity: 83.6784 cm^3
• Polarizability: 32.91735 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