ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate

C9H13FN2O4 — CID 44508421

IUPACethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate
SMILESCCOC(=O)CCN1CC(F)C(=O)NC1=O
InChIInChI=1S/C9H13FN2O4/c1-2-16-7(13)3-4-12-5-6(10)8(14)11-9(12)15/h6H,2-5H2,1H3,(H,11,14,15)
InChIKeyOORGLMSUEGPXCJ-UHFFFAOYSA-N
MW232.21 g/mol
LogP-0.17
Rot. Bonds4

About ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate

ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate (PubChem CID 44508421) has the molecular formula C9H13FN2O4 and a molecular weight of 232.21 g/mol. Its IUPAC name is ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate
PubChem CID44508421
Molecular FormulaC9H13FN2O4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Nameethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate
SMILESCCOC(=O)CCN1CC(F)C(=O)NC1=O
InChIInChI=1S/C9H13FN2O4/c1-2-16-7(13)3-4-12-5-6(10)8(14)11-9(12)15/h6H,2-5H2,1H3,(H,11,14,15)
InChIKeyOORGLMSUEGPXCJ-UHFFFAOYSA-N
XLogP-0.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64835654
ethyl 3-(5-ethyl-7,11-dimethyl-8,10-dioxo-1,9-diazaspiro[5.5]undecan-1-yl)propanoate
CID 24842781
ethyl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 87239758
ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
CID 66061766
3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
CID 138058739
ethyl 3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 43242890
ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoate
CID 25113400
ethyl 3-[2-(dicyanomethylidene)-1,3-diazinan-1-yl]propanoate
CID 150818622
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 34175728
ethyl 3-[1-[4-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]butyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 11712165

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate?
The IUPAC name of ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate (CID 44508421) is ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate is CCOC(=O)CCN1CC(F)C(=O)NC1=O.
What is the InChIKey of ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate?
The InChIKey is OORGLMSUEGPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O4/c1-2-16-7(13)3-4-12-5-6(10)8(14)11-9(12)15/h6H,2-5H2,1H3,(H,11,14,15).
What are the key properties of ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate?
ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate has a molecular weight of 232.21 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate is sourced from PubChem (CID 44508421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).