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

• ChemBase ID: 47542
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccccc1C(C)CC
• Canonical SMILES: CCC(c1ccccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)C
• InChI: InChI=1S/C20H29NO5/c1-6-13(2)15-9-7-8-10-17(15)25-14-11-16(18(22)23)21(12-14)19(24)26-20(3,4)5/h7-10,13-14,16H,6,11-12H2,1-5H3,(H,22,23)/t13?,14-,16-/m0/s1
• InChIKey: WFEGKQDJVJBDSU-DSUHRAPHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561400
• PubChem SID: 162052305
• PubChem CID: 56831462

CALCULATED PROPERTIES

• Acid pKa: 3.887262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4441082
• LogD (pH = 7.4): 0.8419579
• Log P: 4.0620832
• Molar Refractivity: 97.429 cm^3
• Polarizability: 38.417747 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false