methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate

C14H16N2O4 — CID 112535894

IUPACmethyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)Cc2ccccn2)CCC1=O
InChIInChI=1S/C14H16N2O4/c1-20-14(19)11-9-16(7-5-12(11)17)13(18)8-10-4-2-3-6-15-10/h2-4,6,11H,5,7-9H2,1H3
InChIKeyINVRBHBLOGIKAC-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.21
Rot. Bonds3

About methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate

methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate (PubChem CID 112535894) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate
PubChem CID112535894
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)Cc2ccccn2)CCC1=O
InChIInChI=1S/C14H16N2O4/c1-20-14(19)11-9-16(7-5-12(11)17)13(18)8-10-4-2-3-6-15-10/h2-4,6,11H,5,7-9H2,1H3
InChIKeyINVRBHBLOGIKAC-UHFFFAOYSA-N
XLogP0.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.21
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-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate?
The IUPAC name of methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate (CID 112535894) is methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate is COC(=O)C1CN(C(=O)Cc2ccccn2)CCC1=O.
What is the InChIKey of methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate?
The InChIKey is INVRBHBLOGIKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-14(19)11-9-16(7-5-12(11)17)13(18)8-10-4-2-3-6-15-10/h2-4,6,11H,5,7-9H2,1H3.
What are the key properties of methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate?
methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.21, 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-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 112535894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).