ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate

C16H22FN3O4 — CID 121017685

IUPACethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2ncnc(CC)c2F)C1
InChIInChI=1S/C16H22FN3O4/c1-3-12-15(17)16(19-10-18-12)24-11-7-8-20(9-11)13(21)5-6-14(22)23-4-2/h10-11H,3-9H2,1-2H3
InChIKeyRESMWBJRMCSCGM-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.50
Rot. Bonds7

About ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate

ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 121017685) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate
PubChem CID121017685
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Nameethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2ncnc(CC)c2F)C1
InChIInChI=1S/C16H22FN3O4/c1-3-12-15(17)16(19-10-18-12)24-11-7-8-20(9-11)13(21)5-6-14(22)23-4-2/h10-11H,3-9H2,1-2H3
InChIKeyRESMWBJRMCSCGM-UHFFFAOYSA-N
XLogP1.50
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-(2-((3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)sulfonyl)ethyl)piperidine-2,6-dione
CID 119100497
3-(2-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2-oxoethyl)-5,6-dimethylpyrimidin-4(3H)-one
CID 121017713
2-cyclopropyl-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124856133
tert-butyl (8S)-8-(6-ethyl-5-fluoropyrimidin-4-yl)oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 68337991
6-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidine-1-carbonyl)-2-methylpyridazin-3(2H)-one
CID 91815902
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2-methoxyethanone
CID 91815903
(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(1-(methylsulfonyl)piperidin-4-yl)methanone
CID 91815905
2-Cyclopropyl-1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)ethanone
CID 91815907
2-(Cyclopentylthio)-1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)ethanone
CID 119100438
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)pent-4-en-1-one
CID 119100448
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 119100453
(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 119100476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate (CID 121017685) is ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(Oc2ncnc(CC)c2F)C1.
What is the InChIKey of ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is RESMWBJRMCSCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-3-12-15(17)16(19-10-18-12)24-11-7-8-20(9-11)13(21)5-6-14(22)23-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate?
ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 339.37 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 121017685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).