methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate

C12H15FN2O3 — CID 137450747

IUPACmethyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn([C@@H]2CCNC[C@H]2F)c1=O
InChIInChI=1S/C12H15FN2O3/c1-18-12(17)8-3-2-6-15(11(8)16)10-4-5-14-7-9(10)13/h2-3,6,9-10,14H,4-5,7H2,1H3/t9-,10-/m1/s1
InChIKeyOEPJOIXMWXRORG-NXEZZACHSA-N
MW254.26 g/mol
LogP0.51
Rot. Bonds2

About methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate

methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate (PubChem CID 137450747) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate
PubChem CID137450747
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Namemethyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn([C@@H]2CCNC[C@H]2F)c1=O
InChIInChI=1S/C12H15FN2O3/c1-18-12(17)8-3-2-6-15(11(8)16)10-4-5-14-7-9(10)13/h2-3,6,9-10,14H,4-5,7H2,1H3/t9-,10-/m1/s1
InChIKeyOEPJOIXMWXRORG-NXEZZACHSA-N
XLogP0.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate (CID 137450747) is methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn([C@@H]2CCNC[C@H]2F)c1=O.
What is the InChIKey of methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate?
The InChIKey is OEPJOIXMWXRORG-NXEZZACHSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-18-12(17)8-3-2-6-15(11(8)16)10-4-5-14-7-9(10)13/h2-3,6,9-10,14H,4-5,7H2,1H3/t9-,10-/m1/s1.
What are the key properties of methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate?
methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate has a molecular weight of 254.26 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,4R)-3-fluoropiperidin-4-yl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 137450747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).