methyl (2S,4S)-4-[4-(benzyloxy)phenoxy]pyrrolidine-2-carboxylate

• ChemBase ID: 21331
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2ccc(OCc3ccccc3)cc2)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H21NO4/c1-22-19(21)18-11-17(12-20-18)24-16-9-7-15(8-10-16)23-13-14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3/t17-,18-/m0/s1
• InChIKey: RZVGUEIWAOZIDM-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[4-(benzyloxy)phenoxy]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[4-(benzyloxy)phenoxy]pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-[4-(benzyloxy)phenoxy]-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688170
• PubChem SID: 160984638
• PubChem CID: 26192774

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7174901
• LogD (pH = 7.4): 2.7446313
• Log P: 2.8020084
• Molar Refractivity: 89.487 cm^3
• Polarizability: 35.722317 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false