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

• ChemBase ID: 21270
• Molecular Formular: C19H27NO6
• Molecular Mass: 365.42078
• Monoisotopic Mass: 365.18383759
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)CC)OC
• Canonical SMILES: CCc1ccc(c(c1)OC)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO6/c1-6-12-7-8-15(16(9-12)24-5)25-13-10-14(17(21)22)20(11-13)18(23)26-19(2,3)4/h7-9,13-14H,6,10-11H2,1-5H3,(H,21,22)/t13-,14-/m0/s1
• InChIKey: RYVWJQSYFDVIKU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687107
• PubChem SID: 160984577
• PubChem CID: 26192717

CALCULATED PROPERTIES

• Acid pKa: 3.5855505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2635309
• LogD (pH = 7.4): -0.1752029
• Log P: 3.1728244
• Molar Refractivity: 94.7426 cm^3
• Polarizability: 37.291885 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false