ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate

C9H11FN2O3 — CID 67011864

IUPACethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate
SMILESCCOC(=O)CCc1ccnc(F)[n+]1[O-]
InChIInChI=1S/C9H11FN2O3/c1-2-15-8(13)4-3-7-5-6-11-9(10)12(7)14/h5-6H,2-4H2,1H3
InChIKeyRBLRTHLLGWMQMI-UHFFFAOYSA-N
MW214.20 g/mol
LogP0.35
Rot. Bonds4

About ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate

ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate (PubChem CID 67011864) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate
PubChem CID67011864
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Nameethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate
SMILESCCOC(=O)CCc1ccnc(F)[n+]1[O-]
InChIInChI=1S/C9H11FN2O3/c1-2-15-8(13)4-3-7-5-6-11-9(10)12(7)14/h5-6H,2-4H2,1H3
InChIKeyRBLRTHLLGWMQMI-UHFFFAOYSA-N
XLogP0.35
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate?
The IUPAC name of ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate (CID 67011864) is ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate?
The canonical SMILES for ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate is CCOC(=O)CCc1ccnc(F)[n+]1[O-].
What is the InChIKey of ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate?
The InChIKey is RBLRTHLLGWMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3/c1-2-15-8(13)4-3-7-5-6-11-9(10)12(7)14/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate?
ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate has a molecular weight of 214.20 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate is sourced from PubChem (CID 67011864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).