[(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate

C11H13FN2O3 — CID 177200376

IUPAC[(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(O[C@@H]1CCNC[C@@H]1F)c1ccc[nH]c1=O
InChIInChI=1S/C11H13FN2O3/c12-8-6-13-5-3-9(8)17-11(16)7-2-1-4-14-10(7)15/h1-2,4,8-9,13H,3,5-6H2,(H,14,15)/t8-,9+/m0/s1
InChIKeyDAVBKKLXNSUBHT-DTWKUNHWSA-N
MW240.23 g/mol
LogP0.23
Rot. Bonds2

About [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate

[(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177200376) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID177200376
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name[(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(O[C@@H]1CCNC[C@@H]1F)c1ccc[nH]c1=O
InChIInChI=1S/C11H13FN2O3/c12-8-6-13-5-3-9(8)17-11(16)7-2-1-4-14-10(7)15/h1-2,4,8-9,13H,3,5-6H2,(H,14,15)/t8-,9+/m0/s1
InChIKeyDAVBKKLXNSUBHT-DTWKUNHWSA-N
XLogP0.23
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate
CID 137450694
methyl 1-[(4S)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450742
methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450747
methyl 1-[(3S,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 177200082
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 71982369
[1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 75505066
Isopropyl 5-fluoro-2-hydroxynicotinate
CID 133061709
5-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-1H-pyridin-2-one
CID 145341690
Isopropyl 2-oxo-1,2-dihydropyridine-3-carboxylate
CID 67323611
ethane;(3S)-3-fluoropiperidine;methyl 2-oxo-1H-pyridine-3-carboxylate
CID 142523845
butan-2-yl 2-oxo-1H-pyridine-3-carboxylate
CID 173517099

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate (CID 177200376) is [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate is O=C(O[C@@H]1CCNC[C@@H]1F)c1ccc[nH]c1=O.
What is the InChIKey of [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is DAVBKKLXNSUBHT-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-8-6-13-5-3-9(8)17-11(16)7-2-1-4-14-10(7)15/h1-2,4,8-9,13H,3,5-6H2,(H,14,15)/t8-,9+/m0/s1.
What are the key properties of [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate?
[(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 240.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-fluoropiperidin-4-yl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177200376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).