[1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate

C14H18F2N2O3 — CID 75505066

IUPAC[1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc(C(=O)OC2CCN(CC(F)F)CC2)c(=O)[nH]1
InChIInChI=1S/C14H18F2N2O3/c1-9-2-3-11(13(19)17-9)14(20)21-10-4-6-18(7-5-10)8-12(15)16/h2-3,10,12H,4-8H2,1H3,(H,17,19)
InChIKeyQDJHLUZNKWXOCT-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.57
Rot. Bonds4

About [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate

[1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 75505066) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.30 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID75505066
Molecular FormulaC14H18F2N2O3
Molecular Weight300.30 g/mol
Exact Mass300.13
IUPAC Name[1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc(C(=O)OC2CCN(CC(F)F)CC2)c(=O)[nH]1
InChIInChI=1S/C14H18F2N2O3/c1-9-2-3-11(13(19)17-9)14(20)21-10-4-6-18(7-5-10)8-12(15)16/h2-3,10,12H,4-8H2,1H3,(H,17,19)
InChIKeyQDJHLUZNKWXOCT-UHFFFAOYSA-N
XLogP1.57
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate (CID 75505066) is [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate is Cc1ccc(C(=O)OC2CCN(CC(F)F)CC2)c(=O)[nH]1.
What is the InChIKey of [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is QDJHLUZNKWXOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-9-2-3-11(13(19)17-9)14(20)21-10-4-6-18(7-5-10)8-12(15)16/h2-3,10,12H,4-8H2,1H3,(H,17,19).
What are the key properties of [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate?
[1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 300.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 75505066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).