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

• ChemBase ID: 42918
• Molecular Formular: C17H22ClNO4
• Molecular Mass: 339.81388
• Monoisotopic Mass: 339.12373587
• SMILES: C1(C(NC(C1)C(=O)OC)c1ccc(cc1)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CC(C(N1)c1ccc(cc1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22ClNO4/c1-17(2,3)23-15(20)12-9-13(16(21)22-4)19-14(12)10-5-7-11(18)8-6-10/h5-8,12-14,19H,9H2,1-4H3
• InChIKey: KAZMRFPFSQRNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840953
• PubChem SID: 162047681
• PubChem CID: 45588225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.543782
• LogD (pH = 7.4): 3.0049284
• Log P: 3.0155432
• Molar Refractivity: 86.5816 cm^3
• Polarizability: 34.80846 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%