4-tert-butyl 2-methyl 5-(4-methoxyphenyl)pyrrolidine-2,4-dicarboxylate

• ChemBase ID: 44629
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C1(C(NC(C1)C(=O)OC)c1ccc(cc1)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1NC(C(C1)C(=O)OC(C)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H25NO5/c1-18(2,3)24-16(20)13-10-14(17(21)23-5)19-15(13)11-6-8-12(22-4)9-7-11/h6-9,13-15,19H,10H2,1-5H3
• InChIKey: WCYPYFYDEFYPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 2-methyl 5-(4-methoxyphenyl)pyrrolidine-2,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 2-methyl 5-(4-methoxyphenyl)pyrrolidine-2,4-dicarboxylate
• Synonyms: 4-(tert-Butyl) 2-methyl (2R,4R,5S)-5-(4-methoxy-phenyl)tetrahydro-1H-pyrrole-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD11841023
• PubChem SID: 162049392
• PubChem CID: 45588418

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7518463
• LogD (pH = 7.4): 2.2420719
• Log P: 2.2538273
• Molar Refractivity: 88.24 cm^3
• Polarizability: 35.4465 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%