tert-butyl N-[6-bromo-5-(2,2-dimethylpropanamido)pyridin-3-yl]carbamate

• ChemBase ID: 33021
• Molecular Formular: C15H22BrN3O3
• Molecular Mass: 372.25748
• Monoisotopic Mass: 371.08445358
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cnc(c(c1)NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C15H22BrN3O3/c1-14(2,3)12(20)19-10-7-9(8-17-11(10)16)18-13(21)22-15(4,5)6/h7-8H,1-6H3,(H,18,21)(H,19,20)
• InChIKey: RYFGKNDREXLTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-bromo-5-(2,2-dimethylpropanamido)pyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-bromo-5-(2,2-dimethylpropanamido)pyridin-3-yl]carbamate
• Synonyms: tert-Butyl 6-bromo-5-pivalamidopyridin-3-ylcarbamate; tert-Butyl 6-bromo-5-pivalamidopyridin-3-ylcarbamate

Database IDs

• MDL Number: MFCD12026770
• PubChem SID: 160996328
• PubChem CID: 46736886

CALCULATED PROPERTIES

• Acid pKa: 11.503643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6780546
• LogD (pH = 7.4): 3.6780233
• Log P: 3.678056
• Molar Refractivity: 91.2237 cm^3
• Polarizability: 33.86776 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C15H22BrN3O3

DETAILS

Sigma Aldrich - ADE000635

Other Notes
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