tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate

C16H22F2N2O3 — CID 168877670

IUPACtert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O
InChIInChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)20-8-7-16(17,18)12(10-20)11-5-6-13(21)19(4)9-11/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyODUPOCKTJKPEIO-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.74
Rot. Bonds1

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

tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate (PubChem CID 168877670) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate
PubChem CID168877670
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Nametert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O
InChIInChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)20-8-7-16(17,18)12(10-20)11-5-6-13(21)19(4)9-11/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyODUPOCKTJKPEIO-UHFFFAOYSA-N
XLogP2.74
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.74
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-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate (CID 168877670) is tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate is Cn1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O.
What is the InChIKey of tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate?
The InChIKey is ODUPOCKTJKPEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)20-8-7-16(17,18)12(10-20)11-5-6-13(21)19(4)9-11/h5-6,9,12H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 2.74, 1 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-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 168877670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).