tert-butyl 3-({[5-bromo-3-(dimethoxymethyl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate

• ChemBase ID: 44926
• Molecular Formular: C18H27BrN2O5
• Molecular Mass: 431.32138
• Monoisotopic Mass: 430.11033397
• SMILES: c1(cnc(c(c1)C(OC)OC)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: COC(c1cc(Br)cnc1OCC1CCN(C1)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C18H27BrN2O5/c1-18(2,3)26-17(22)21-7-6-12(10-21)11-25-15-14(16(23-4)24-5)8-13(19)9-20-15/h8-9,12,16H,6-7,10-11H2,1-5H3
• InChIKey: RATUHWCDWMSBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-({[5-bromo-3-(dimethoxymethyl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-({[5-bromo-3-(dimethoxymethyl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((5-bromo-3-(dimethoxymethyl)pyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((5-bromo-3-(dimethoxymethyl)pyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12922764
• PubChem SID: 162049689
• PubChem CID: 46737883

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1003268
• LogD (pH = 7.4): 3.1003315
• Log P: 3.1003315
• Molar Refractivity: 100.9185 cm^3
• Polarizability: 39.514545 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H27BrN2O5

DETAILS

Sigma Aldrich - ADE000701

Other Notes
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