tert-butyl N-{[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]methyl}carbamate

• ChemBase ID: 32983
• Molecular Formular: C16H24ClN3O3
• Molecular Mass: 341.83306
• Monoisotopic Mass: 341.15061932
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H24ClN3O3/c1-15(2,3)13(21)20-11-8-7-10(19-12(11)17)9-18-14(22)23-16(4,5)6/h7-8H,9H2,1-6H3,(H,18,22)(H,20,21)
• InChIKey: FNXWDMLQFVZMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]methyl}carbamate
• Synonyms: tert-Butyl (6-chloro-5-pivalamidopyridin-2-yl)methylcarbamate; tert-Butyl (6-chloro-5-pivalamidopyridin-2-yl)-methylcarbamate; tert-Butyl (6-chloro-5-pivalamidopyridin-2-yl)methylcarbamate

Database IDs

• CAS Number: 1142192-00-4
• MDL Number: MFCD11857729
• PubChem SID: 160996290
• PubChem CID: 46736853

CALCULATED PROPERTIES

• Acid pKa: 11.614355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3163788
• LogD (pH = 7.4): 3.3163545
• Log P: 3.3163798
• Molar Refractivity: 91.1568 cm^3
• Polarizability: 34.776833 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): C16H24ClN3O3

DETAILS

Sigma Aldrich - ADE000593

Other Notes
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