methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate

C13H16N2O3 — CID 56687105

IUPACmethyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cccnc2)CCC1=O
InChIInChI=1S/C13H16N2O3/c1-18-13(17)11-9-15(6-4-12(11)16)8-10-3-2-5-14-7-10/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyXTAMSMSPNCEROX-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.65
Rot. Bonds3

About methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate

methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate (PubChem CID 56687105) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
PubChem CID56687105
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cccnc2)CCC1=O
InChIInChI=1S/C13H16N2O3/c1-18-13(17)11-9-15(6-4-12(11)16)8-10-3-2-5-14-7-10/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyXTAMSMSPNCEROX-UHFFFAOYSA-N
XLogP0.65
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate (CID 56687105) is methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate is COC(=O)C1CN(Cc2cccnc2)CCC1=O.
What is the InChIKey of methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The InChIKey is XTAMSMSPNCEROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)11-9-15(6-4-12(11)16)8-10-3-2-5-14-7-10/h2-3,5,7,11H,4,6,8-9H2,1H3.
What are the key properties of methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 56687105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).