3,4-diethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate

• ChemBase ID: 287183
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: O=C([C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CN(C[C@@H]1C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C17H23NO4/c1-3-21-16(19)14-11-18(10-13-8-6-5-7-9-13)12-15(14)17(20)22-4-2/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+
• InChIKey: QXELSODIWMVNCI-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
• Synonyms: cis-Diethyl 1-benzylpyrrolidine-3,4-dicarboxylate

Database IDs

• CAS Number: 156469-74-8
• PubChem SID: 180672714
• PubChem CID: 1515153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.64936596
• LogD (pH = 7.4): 1.1214099
• Log P: 2.083148
• Molar Refractivity: 83.3489 cm^3
• Polarizability: 32.915974 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%