1-tert-butyl 3-methyl 3-{[3-(pyridin-3-yl)phenyl]methyl}pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 61975
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C1(CN(C(=O)OC(C)(C)C)CC1)(C(=O)OC)Cc1cc(c2cnccc2)ccc1
• Canonical SMILES: COC(=O)C1(CCN(C1)C(=O)OC(C)(C)C)Cc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C23H28N2O4/c1-22(2,3)29-21(27)25-12-10-23(16-25,20(26)28-4)14-17-7-5-8-18(13-17)19-9-6-11-24-15-19/h5-9,11,13,15H,10,12,14,16H2,1-4H3
• InChIKey: DBCDAUQMWPPZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl 3-{[3-(pyridin-3-yl)phenyl]methyl}pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl 3-{[3-(pyridin-3-yl)phenyl]methyl}pyrrolidine-1,3-dicarboxylate
• Synonyms: 3-(3-Pyridin-3-yl-benzyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester

Database IDs

• MDL Number: MFCD19691599
• PubChem SID: 162027714
• PubChem CID: 66509975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.524771
• LogD (pH = 7.4): 3.5837774
• Log P: 3.584598
• Molar Refractivity: 110.2608 cm^3
• Polarizability: 44.408993 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false