tert-butyl N-{[5-(2,2-dimethylpropanamido)pyridin-3-yl]methyl}carbamate

• ChemBase ID: 44871
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(cncc(c1)NC(=O)C(C)(C)C)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cncc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-15(2,3)13(20)19-12-7-11(8-17-10-12)9-18-14(21)22-16(4,5)6/h7-8,10H,9H2,1-6H3,(H,18,21)(H,19,20)
• InChIKey: KEIVTOMJUMVZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[5-(2,2-dimethylpropanamido)pyridin-3-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[5-(2,2-dimethylpropanamido)pyridin-3-yl]methyl}carbamate
• Synonyms: tert-Butyl (5-pivalamidopyridin-3-yl)-methylcarbamate; tert-Butyl (5-pivalamidopyridin-3-yl)methylcarbamate; tert-Butyl (5-pivalamidopyridin-3-yl)methylcarbamate

Database IDs

• MDL Number: MFCD12922729
• PubChem SID: 162049634
• PubChem CID: 46737854

CALCULATED PROPERTIES

• Acid pKa: 12.458739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3963633
• LogD (pH = 7.4): 2.4104984
• Log P: 2.410686
• Molar Refractivity: 85.8129 cm^3
• Polarizability: 32.795765 Å^3
• Polar Surface Area: 80.32 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): C16H25N3O3

DETAILS

Sigma Aldrich - ADE000660

Other Notes
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