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

• ChemBase ID: 21218
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H23NO6/c1-17(2,3)24-16(21)18-10-13(9-14(18)15(19)20)23-12-7-5-6-11(8-12)22-4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
• InChIKey: FIYWVPQTJYGBCK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687125
• PubChem SID: 160984525
• PubChem CID: 26192619

CALCULATED PROPERTIES

• Acid pKa: 3.5004568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.223599
• LogD (pH = 7.4): -1.1604146
• Log P: 2.2148345
• Molar Refractivity: 85.1004 cm^3
• Polarizability: 33.70519 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false