tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate

C15H20F2N2O3 — CID 163238242

IUPACtert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(21)19-7-6-15(16,17)11(9-19)10-4-5-12(20)18-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)
InChIKeyYZOKVQJGCKPDMA-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate

tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate (PubChem CID 163238242) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate
PubChem CID163238242
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nametert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(21)19-7-6-15(16,17)11(9-19)10-4-5-12(20)18-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)
InChIKeyYZOKVQJGCKPDMA-UHFFFAOYSA-N
XLogP2.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate (CID 163238242) is tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1.
What is the InChIKey of tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate?
The InChIKey is YZOKVQJGCKPDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(21)19-7-6-15(16,17)11(9-19)10-4-5-12(20)18-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163238242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).