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

• ChemBase ID: 21278
• Molecular Formular: C17H22FNO5
• Molecular Mass: 339.3586832
• Monoisotopic Mass: 339.14820103
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22FNO5/c1-10-7-11(18)5-6-14(10)23-12-8-13(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12-13H,8-9H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
• InChIKey: VIULPKYIUHVNCZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687111
• PubChem SID: 160984585
• PubChem CID: 26192731

CALCULATED PROPERTIES

• Acid pKa: 3.7918537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3185649
• LogD (pH = 7.4): -0.2374758
• Log P: 3.028629
• Molar Refractivity: 83.8948 cm^3
• Polarizability: 32.663628 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