1-tert-butyl 3-methyl (3S,4S)-4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 44905
• Molecular Formular: C17H23BrN2O5
• Molecular Mass: 415.27892
• Monoisotopic Mass: 414.07903385
• SMILES: c1(c(ncc(c1)Br)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1ncc(cc1OC)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(22)20-8-11(12(9-20)15(21)24-5)14-13(23-4)6-10(18)7-19-14/h6-7,11-12H,8-9H2,1-5H3/t11-,12-/m1/s1
• InChIKey: FARCOZLSLVYHLJ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3S,4S)-4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3S,4S)-4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate
• Synonyms: (trans-Racemic)-1-tert-Butyl 3-methyl 4-(5-bromo-3 -methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate; (trans-racemic)-1-tert-Butyl 3-methyl 4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate; (trans-racemic)-1-tert-Butyl 3-methyl 4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD12922749
• PubChem SID: 162049668
• PubChem CID: 46737842

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1203334
• LogD (pH = 7.4): 2.1206763
• Log P: 2.1206806
• Molar Refractivity: 94.1053 cm^3
• Polarizability: 37.102844 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C17H23BrN2O5

DETAILS

Sigma Aldrich - ADE000643

Other Notes
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