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

• ChemBase ID: 21199
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(C(C)C)cccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1C(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H27NO5/c1-12(2)14-8-6-7-9-16(14)24-13-10-15(17(21)22)20(11-13)18(23)25-19(3,4)5/h6-9,12-13,15H,10-11H2,1-5H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: KVRRXHHSBFJMFJ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687119
• PubChem SID: 160984506
• PubChem CID: 26192581

CALCULATED PROPERTIES

• Acid pKa: 3.9780915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.086988
• LogD (pH = 7.4): 0.44601378
• Log P: 3.6175148
• Molar Refractivity: 92.828 cm^3
• Polarizability: 36.582764 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false