(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[2-methyl-5-(propan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 21204
• 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(ccc1C)C(C)C
• Canonical SMILES: CC(c1ccc(c(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)C)C
• InChI: InChI=1S/C20H29NO5/c1-12(2)14-8-7-13(3)17(9-14)25-15-10-16(18(22)23)21(11-15)19(24)26-20(4,5)6/h7-9,12,15-16H,10-11H2,1-6H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: XOEWSOPBGSTJTO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[2-methyl-5-(propan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(5-isopropyl-2-methylphenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(5-isopropyl-2-methylphenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687118
• PubChem SID: 160984511
• PubChem CID: 26192591

CALCULATED PROPERTIES

• Acid pKa: 3.7735553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4031956
• LogD (pH = 7.4): 0.8566086
• Log P: 4.130936
• Molar Refractivity: 97.8692 cm^3
• Polarizability: 38.342384 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