1-tert-butyl 3-methyl (3S,4R)-4-[6-bromo-5-(2,2-dimethylpropanamido)pyridin-3-yl]pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 54421
• Molecular Formular: C21H30BrN3O5
• Molecular Mass: 484.384
• Monoisotopic Mass: 483.13688308
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1cnc(c(c1)NC(=O)C(C)(C)C)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H30BrN3O5/c1-20(2,3)18(27)24-15-8-12(9-23-16(15)22)13-10-25(11-14(13)17(26)29-7)19(28)30-21(4,5)6/h8-9,13-14H,10-11H2,1-7H3,(H,24,27)/t13-,14+/m0/s1
• InChIKey: URSKKZITIWWZMK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3S,4R)-4-[6-bromo-5-(2,2-dimethylpropanamido)pyridin-3-yl]pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3S,4R)-4-[6-bromo-5-(2,2-dimethylpropanamido)pyridin-3-yl]pyrrolidine-1,3-dicarboxylate
• Synonyms: (3S,4R)-1-tert-butyl 3-methyl 4-(6-Bromo-5-pivalamidopyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (3S,4R)-1-tert-Butyl 3-methyl 4-(6-Bromo-5-pival-amidopyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (3S,4R)-1-tert-butyl 3-methyl 4-(6-Bromo-5-pivalamidopyridin-3-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD18803482
• PubChem SID: 162059184
• PubChem CID: 50989087

CALCULATED PROPERTIES

• Acid pKa: 11.694662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3132787
• LogD (pH = 7.4): 3.313263
• Log P: 3.313284
• Molar Refractivity: 117.5246 cm^3
• Polarizability: 44.993507 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C21H30BrN3O5

DETAILS

Sigma Aldrich - ADE000657

Other Notes
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