(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,3,5-trimethylphenoxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 21202
• 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(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(O[C@H]2C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)O)c(c(c1)C)C
• InChI: InChI=1S/C19H27NO5/c1-11-7-12(2)13(3)16(8-11)24-14-9-15(17(21)22)20(10-14)18(23)25-19(4,5)6/h7-8,14-15H,9-10H2,1-6H3,(H,21,22)/t14-,15-/m0/s1
• InChIKey: KOELDDFRSKUVKW-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,3,5-trimethylphenoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(2,3,5-trimethylphenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(2,3,5-trimethylphenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687147
• PubChem SID: 160984509
• PubChem CID: 26192587

CALCULATED PROPERTIES

• Acid pKa: 4.028813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4309304
• LogD (pH = 7.4): 0.7704589
• Log P: 3.9127698
• Molar Refractivity: 93.7608 cm^3
• Polarizability: 36.43419 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false