(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[3-methyl-4-(propan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 21261
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c(cc1)C(C)C)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)C)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H29NO5/c1-12(2)16-8-7-14(9-13(16)3)25-15-10-17(18(22)23)21(11-15)19(24)26-20(4,5)6/h7-9,12,15,17H,10-11H2,1-6H3,(H,22,23)/t15-,17-/m0/s1
• InChIKey: UERJDTRFIXOEOP-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[3-methyl-4-(propan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(4-isopropyl-3-methylphenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(4-isopropyl-3-methylphenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687117
• PubChem SID: 160984568
• PubChem CID: 26192700

CALCULATED PROPERTIES

• Acid pKa: 3.7977874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4266036
• LogD (pH = 7.4): 0.86753887
• Log P: 4.130936
• Molar Refractivity: 97.8692 cm^3
• Polarizability: 38.341263 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