methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate

C13H18N2O3 — CID 118037692

IUPACmethyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate
SMILESCOC(=O)c1ccn(C2CCNCC2)c(=O)c1C
InChIInChI=1S/C13H18N2O3/c1-9-11(13(17)18-2)5-8-15(12(9)16)10-3-6-14-7-4-10/h5,8,10,14H,3-4,6-7H2,1-2H3
InChIKeyAGHCRBAGHWXMLT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.87
Rot. Bonds2

About methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate

methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate (PubChem CID 118037692) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate
PubChem CID118037692
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate
SMILESCOC(=O)c1ccn(C2CCNCC2)c(=O)c1C
InChIInChI=1S/C13H18N2O3/c1-9-11(13(17)18-2)5-8-15(12(9)16)10-3-6-14-7-4-10/h5,8,10,14H,3-4,6-7H2,1-2H3
InChIKeyAGHCRBAGHWXMLT-UHFFFAOYSA-N
XLogP0.87
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate?
The IUPAC name of methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate (CID 118037692) is methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate?
The canonical SMILES for methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate is COC(=O)c1ccn(C2CCNCC2)c(=O)c1C.
What is the InChIKey of methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate?
The InChIKey is AGHCRBAGHWXMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-11(13(17)18-2)5-8-15(12(9)16)10-3-6-14-7-4-10/h5,8,10,14H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate?
methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxo-1-piperidin-4-ylpyridine-4-carboxylate is sourced from PubChem (CID 118037692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).