tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate

C18H26F2N2O3 — CID 164734568

IUPACtert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)n1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O
InChIInChI=1S/C18H26F2N2O3/c1-12(2)22-10-13(6-7-15(22)23)14-11-21(9-8-18(14,19)20)16(24)25-17(3,4)5/h6-7,10,12,14H,8-9,11H2,1-5H3
InChIKeyIDEILPIEYVWDLI-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate

tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate (PubChem CID 164734568) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate
PubChem CID164734568
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Nametert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)n1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O
InChIInChI=1S/C18H26F2N2O3/c1-12(2)22-10-13(6-7-15(22)23)14-11-21(9-8-18(14,19)20)16(24)25-17(3,4)5/h6-7,10,12,14H,8-9,11H2,1-5H3
InChIKeyIDEILPIEYVWDLI-UHFFFAOYSA-N
XLogP3.79
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate (CID 164734568) is tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate is CC(C)n1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O.
What is the InChIKey of tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate?
The InChIKey is IDEILPIEYVWDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-12(2)22-10-13(6-7-15(22)23)14-11-21(9-8-18(14,19)20)16(24)25-17(3,4)5/h6-7,10,12,14H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate has a molecular weight of 356.41 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 164734568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).