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

• ChemBase ID: 21265
• 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)Oc1ccc(cc1)CCOC
• Canonical SMILES: COCCc1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO6/c1-19(2,3)26-18(23)20-12-15(11-16(20)17(21)22)25-14-7-5-13(6-8-14)9-10-24-4/h5-8,15-16H,9-12H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: PRHIWKFRRWQFOQ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687122
• PubChem SID: 160984572
• PubChem CID: 26192707

CALCULATED PROPERTIES

• Acid pKa: 3.711967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7496985
• LogD (pH = 7.4): -0.76366884
• Log P: 2.5369437
• Molar Refractivity: 94.9593 cm^3
• Polarizability: 37.30455 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false