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

• ChemBase ID: 287153
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: O=C([C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@@H]1C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C15H19NO4/c1-19-14(17)12-9-16(10-13(12)15(18)20-2)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+
• InChIKey: JSRVVUSBZJFOJO-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87813-06-7
• PubChem SID: 180672684
• PubChem CID: 10978757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4654393
• LogD (pH = 7.4): 0.29332757
• Log P: 1.3695321
• Molar Refractivity: 73.8517 cm^3
• Polarizability: 29.240614 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%