ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate

C13H13FN4O3 — CID 162376510

IUPACethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2nccc(C#N)n2)CC1=O
InChIInChI=1S/C13H13FN4O3/c1-2-21-11(20)13(14)4-6-18(8-10(13)19)12-16-5-3-9(7-15)17-12/h3,5H,2,4,6,8H2,1H3
InChIKeyWKTVMIHEKZIHPX-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.40
Rot. Bonds3

About ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate

ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate (PubChem CID 162376510) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate
PubChem CID162376510
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Nameethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2nccc(C#N)n2)CC1=O
InChIInChI=1S/C13H13FN4O3/c1-2-21-11(20)13(14)4-6-18(8-10(13)19)12-16-5-3-9(7-15)17-12/h3,5H,2,4,6,8H2,1H3
InChIKeyWKTVMIHEKZIHPX-UHFFFAOYSA-N
XLogP0.40
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate (CID 162376510) is ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(c2nccc(C#N)n2)CC1=O.
What is the InChIKey of ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate?
The InChIKey is WKTVMIHEKZIHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-2-21-11(20)13(14)4-6-18(8-10(13)19)12-16-5-3-9(7-15)17-12/h3,5H,2,4,6,8H2,1H3.
What are the key properties of ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate?
ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate has a molecular weight of 292.27 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 162376510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).