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

• ChemBase ID: 47515
• Molecular Formular: C18H23NO7
• Molecular Mass: 365.37772
• Monoisotopic Mass: 365.14745208
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccccc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H23NO7/c1-18(2,3)26-17(23)19-10-11(9-13(19)15(20)21)25-14-8-6-5-7-12(14)16(22)24-4/h5-8,11,13H,9-10H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
• InChIKey: NNTHNYWEGRFKQF-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561373
• PubChem SID: 162052278
• PubChem CID: 56831428

CALCULATED PROPERTIES

• Acid pKa: 3.339032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23023029
• LogD (pH = 7.4): -1.0415539
• Log P: 2.3759825
• Molar Refractivity: 90.6625 cm^3
• Polarizability: 35.652603 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false