tert-butyl N-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate

• ChemBase ID: 51610
• Molecular Formular: C14H20FN3O2
• Molecular Mass: 281.3259032
• Monoisotopic Mass: 281.15395512
• SMILES: c1(c(nc(cc1)N1CCCC1)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C14H20FN3O2/c1-14(2,3)20-13(19)16-10-6-7-11(17-12(10)15)18-8-4-5-9-18/h6-7H,4-5,8-9H2,1-3H3,(H,16,19)
• InChIKey: XVIDVJUZWMFDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]carbamate
• Synonyms: tert-Butyl 2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-ylcarbamate; tert-Butyl 2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-ylcarbamate

Database IDs

• MDL Number: MFCD15530282
• PubChem SID: 162056373
• PubChem CID: 46318147

CALCULATED PROPERTIES

• Acid pKa: 11.849012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3114653
• LogD (pH = 7.4): 3.3114514
• Log P: 3.311466
• Molar Refractivity: 77.7075 cm^3
• Polarizability: 28.02505 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H20FN3O2

DETAILS

Sigma Aldrich - ADE000799

Other Notes
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