N-(2-chloro-6-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 50532
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)CN1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)Cc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H24ClN3O2/c1-16(2,3)15(22)19-13-5-4-12(18-14(13)17)9-20-7-6-11(8-20)10-21/h4-5,11,21H,6-10H2,1-3H3,(H,19,22)
• InChIKey: KAPXUZRLJJZKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chloro-6-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-6-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyridin-3-yl)pivalamide; N-(2-Chloro-6-((3-(hydroxymethyl)pyrrolidin-1-yl)-methyl)pyridin-3-yl)pivalamide; N-(2-Chloro-6-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyridin-3-yl)pivalamide

Database IDs

• CAS Number: 1203499-44-8
• MDL Number: MFCD13176632
• PubChem SID: 162055295
• PubChem CID: 46737899

CALCULATED PROPERTIES

• Acid pKa: 11.62604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77666783
• LogD (pH = 7.4): 1.9339424
• Log P: 2.0155592
• Molar Refractivity: 90.1956 cm^3
• Polarizability: 34.25857 Å^3
• Polar Surface Area: 65.46 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): C16H24ClN3O2

DETAILS

Sigma Aldrich - ADE000717

Other Notes
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