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

• ChemBase ID: 21207
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO5/c1-5-12-8-6-7-9-15(12)23-13-10-14(16(20)21)19(11-13)17(22)24-18(2,3)4/h6-9,13-14H,5,10-11H2,1-4H3,(H,20,21)/t13-,14-/m0/s1
• InChIKey: MKOUFVGDODLAMK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687108
• PubChem SID: 160984514
• PubChem CID: 26192597

CALCULATED PROPERTIES

• Acid pKa: 3.9378436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7612545
• LogD (pH = 7.4): 0.1368666
• Log P: 3.3304956
• Molar Refractivity: 88.2794 cm^3
• Polarizability: 34.749454 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